CID 10036413

Brassitin

Structural Information

Molecular Formula

C₁₁H₁₂N₂OS

SMILES

CSC(=O)NCC1=CNC2=CC=CC=C21

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)

InChIKey

GHGDPZHQDKPWOJ-UHFFFAOYSA-N

Compound name

S-methyl N-(1H-indol-3-ylmethyl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 10
Patents: 220.06703 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	221.07431	146.3
[M+Na]+	243.05625	155.6
[M-H]-	219.05975	148.9
[M+NH4]+	238.10085	166.4
[M+K]+	259.03019	150.9
[M+H-H2O]+	203.06429	140.4
[M+HCOO]-	265.06523	164.9
[M+CH3COO]-	279.08088	184.9
[M+Na-2H]-	241.04170	150.3
[M]+	220.06648	148.7
[M]-	220.06758	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe