CID 44588047

78751-36-7

Structural Information

Molecular Formula

C₁₀H₁₀O₂S₂

SMILES

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

InChI

InChI=1S/C10H10O2S2/c1-7(9(11)12)14-10(13)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)

InChIKey

HPSQKMAZWIIJBT-UHFFFAOYSA-N

Compound name

2-(benzenecarbonothioylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 229
Patents: 226.01222 Da
Monoisotopic Mass: 2.9
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]+	227.01950	146.5
[M+Na]+	249.00144	152.5
[M-H]-	225.00494	148.3
[M+NH4]+	244.04604	164.1
[M+K]+	264.97538	148.1
[M+H-H2O]+	209.00948	140.7
[M+HCOO]-	271.01042	155.6
[M+CH3COO]-	285.02607	184.6
[M+Na-2H]-	246.98689	145.2
[M]+	226.01167	147.3
[M]-	226.01277	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe