CID 3032509

6392-77-4

Structural Information

Molecular Formula

C₉H₁₁NS₂

SMILES

CSC(=S)NCC1=CC=CC=C1

InChI

InChI=1S/C9H11NS2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)

InChIKey

JUTAFHRHNRXJPU-UHFFFAOYSA-N

Compound name

methyl N-benzylcarbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 197.0333 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]+	198.04058	138.7
[M+Na]+	220.02252	145.7
[M-H]-	196.02602	142.0
[M+NH4]+	215.06712	158.4
[M+K]+	235.99646	140.9
[M+H-H2O]+	180.03056	132.6
[M+HCOO]-	242.03150	152.1
[M+CH3COO]-	256.04715	183.5
[M+Na-2H]-	218.00797	140.5
[M]+	197.03275	139.2
[M]-	197.03385	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe