CID 3003315

N-methyl-4-methylsulfanyl-benzenecarbothioamide

Structural Information

Molecular Formula

C₉H₁₁NS₂

SMILES

CNC(=S)C1=CC=C(C=C1)SC

InChI

InChI=1S/C9H11NS2/c1-10-9(11)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3,(H,10,11)

InChIKey

HOTOPWBCUGIKEM-UHFFFAOYSA-N

Compound name

N-methyl-4-methylsulfanylbenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 197.0333 Da
Monoisotopic Mass: 2.3
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	138.0
[M+Na]+	220.02252	145.7
[M-H]-	196.02602	141.6
[M+NH4]+	215.06712	157.9
[M+K]+	235.99646	140.9
[M+H-H2O]+	180.03056	132.1
[M+HCOO]-	242.03150	151.3
[M+CH3COO]-	256.04715	185.2
[M+Na-2H]-	218.00797	139.2
[M]+	197.03275	139.0
[M]-	197.03385	139.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.