CID 3004112

Propionic acid, 3-mercapto-, dithiocarbanilate

Structural Information

Molecular Formula

C₁₀H₁₁NO₂S₂

SMILES

C1=CC=C(C=C1)NC(=S)SCCC(=O)O

InChI

InChI=1S/C10H11NO2S2/c12-9(13)6-7-15-10(14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)

InChIKey

SQMXIYKGSSMYER-UHFFFAOYSA-N

Compound name

3-(phenylcarbamothioylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 241.02312 Da
Monoisotopic Mass: 2.1
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]+	242.03040	150.4
[M+Na]+	264.01234	155.9
[M-H]-	240.01584	151.8
[M+NH4]+	259.05694	167.1
[M+K]+	279.98628	150.6
[M+H-H2O]+	224.02038	144.0
[M+HCOO]-	286.02132	161.5
[M+CH3COO]-	300.03697	187.8
[M+Na-2H]-	261.99779	150.7
[M]+	241.02257	150.8
[M]-	241.02367	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe