Brassitin

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Systematic / IUPAC Name: S-Methyl N-(1H-indol-3-ylmethyl)carbamothioate

ID: Reference11287

Other Names: Thiocarbamate, 21;
N-(1H-Indol-3-ylmethyl)(methylsulfanyl)formamide;
S-Methyl 1H-indole-3-ylmethylcarbamothioate, 9CI;
80_BT

Formula: C11H12N2OS

Spectral Data

Brassitin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 420
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers FT
Last Modification 3/14/2022 2:03:11 PM
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Identificators

InChI InChI=1S/C11H12N2OS/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
InChI Key GHGDPZHQDKPWOJ-UHFFFAOYSA-N
Canonical SMILES CSC(=O)NCC1=CNC2=CC=CC=C21
CAS
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Other Names Thiocarbamate, 21;
N-(1H-Indol-3-ylmethyl)(methylsulfanyl)formamide;
S-Methyl 1H-indole-3-ylmethylcarbamothioate, 9CI;
80_BT

In Other Databases

ChEMBL CHEMBL200979
ChemSpider 8211978
HMDb HMDB0040977
PubChem 10036413