CID 592013

38204-31-8

Structural Information

Molecular Formula

C₁₀H₁₀O₃S₂

SMILES

COC1=CC=C(C=C1)C(=S)SCC(=O)O

InChI

InChI=1S/C10H10O3S2/c1-13-8-4-2-7(3-5-8)10(14)15-6-9(11)12/h2-5H,6H2,1H3,(H,11,12)

InChIKey

OYGMVZNPQIMDSA-UHFFFAOYSA-N

Compound name

2-(4-methoxybenzenecarbothioyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 242.00714 Da
Monoisotopic Mass: 2.5
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]+	243.01442	150.1
[M+Na]+	264.99636	160.1
[M+NH4]+	260.04096	157.8
[M+K]+	280.97030	151.6
[M-H]-	240.99986	150.9
[M+Na-2H]-	262.98181	153.7
[M]+	242.00659	152.5
[M]-	242.00769	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe