CID 25678

Ethyl(phenyl)carbamodithioic acid

Structural Information

Molecular Formula

C₉H₁₁NS₂

SMILES

CCN(C1=CC=CC=C1)C(=S)S

InChI

InChI=1S/C9H11NS2/c1-2-10(9(11)12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12)

InChIKey

BDSYEKLSEKMQDH-UHFFFAOYSA-N

Compound name

ethyl(phenyl)carbamodithioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 4976
Patents: 197.0333 Da
Monoisotopic Mass: 2.8
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	139.5
[M+Na]+	220.02252	150.6
[M+NH4]+	215.06712	149.5
[M+K]+	235.99646	140.6
[M-H]-	196.02602	143.4
[M+Na-2H]-	218.00797	145.9
[M]+	197.03275	143.2
[M]-	197.03385	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe