CID 2757947

36598-30-8

Structural Information

Molecular Formula

C₉H₈N₂S₂

SMILES

C1=CC=C(C=C1)CSC(=S)NC#N

InChI

InChI=1S/C9H8N2S2/c10-7-11-9(12)13-6-8-4-2-1-3-5-8/h1-5H,6H2,(H,11,12)

InChIKey

PFCWNQNRPABNDJ-UHFFFAOYSA-N

Compound name

benzyl N-cyanocarbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 208.0129 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]+	209.02018	151.3
[M+Na]+	231.00212	160.8
[M-H]-	207.00562	155.2
[M+NH4]+	226.04672	168.8
[M+K]+	246.97606	156.3
[M+H-H2O]+	191.01016	139.0
[M+HCOO]-	253.01110	161.7
[M+CH3COO]-	267.02675	196.5
[M+Na-2H]-	228.98757	152.7
[M]+	208.01235	147.0
[M]-	208.01345	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe