CID 3032774

Phenethyldithiocarbamic acid sodium salt

Structural Information

Molecular Formula

C₉H₁₁NS₂

SMILES

C1=CC=C(C=C1)CCNC(=S)S

InChI

InChI=1S/C9H11NS2/c11-9(12)10-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,12)

InChIKey

BZIYHCQUSPCWQC-UHFFFAOYSA-N

Compound name

2-phenylethylcarbamodithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 48
Patents: 197.0333 Da
Monoisotopic Mass: 2.7
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	139.1
[M+Na]+	220.02252	150.0
[M+NH4]+	215.06712	148.9
[M+K]+	235.99646	139.5
[M-H]-	196.02602	142.6
[M+Na-2H]-	218.00797	145.2
[M]+	197.03275	142.6
[M]-	197.03385	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe