CID 3032776

22623-33-2

Structural Information

Molecular Formula

C₉H₁₁NS₂

SMILES

CC(C1=CC=CC=C1)NC(=S)S

InChI

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

InChIKey

GSMSTDYICJHIJU-UHFFFAOYSA-N

Compound name

1-phenylethylcarbamodithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
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	139.3
[M+Na]+	220.02252	149.9
[M+NH4]+	215.06712	149.0
[M+K]+	235.99646	140.2
[M-H]-	196.02602	142.7
[M+Na-2H]-	218.00797	145.2
[M]+	197.03275	142.7
[M]-	197.03385	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe