CID 3035211

Brassinin

Structural Information

Molecular Formula

C₁₁H₁₂N₂S₂

SMILES

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

InChI

InChI=1S/C11H12N2S2/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

QYKQWFZDEDFELK-UHFFFAOYSA-N

Compound name

methyl N-(1H-indol-3-ylmethyl)carbamodithioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 81
References: 764
Patents: 236.04419 Da
Monoisotopic Mass: 2.6
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]+	237.05147	147.4
[M+Na]+	259.03341	157.3
[M-H]-	235.03691	149.7
[M+NH4]+	254.07801	167.2
[M+K]+	275.00735	150.8
[M+H-H2O]+	219.04145	142.1
[M+HCOO]-	281.04239	160.1
[M+CH3COO]-	295.05804	159.6
[M+Na-2H]-	257.01886	149.6
[M]+	236.04364	149.5
[M]-	236.04474	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe