CID 726127

41907-42-0

Structural Information

Molecular Formula

C₁₀H₁₀O₄S

SMILES

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

InChI

InChI=1S/C10H10O4S/c11-9(12)5-6-15-8-4-2-1-3-7(8)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)

InChIKey

NDKGQQDWNLMZND-UHFFFAOYSA-N

Compound name

2-(2-carboxyethylsulfanyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 6
Patents: 226.02998 Da
Monoisotopic Mass: 1.5
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]+	227.037256	146.9
[M+Na]+	249.019198	153.5
[M-H]-	225.022704	147.8
[M+NH4]+	244.063803	163.8
[M+K]+	264.993138	150.3
[M+H-H2O]+	209.027240	141.2
[M+HCOO]-	271.028181	161.9
[M+CH3COO]-	285.043831	182.3
[M+Na-2H]-	247.004646	147.6
[M]+	226.02943142	149.0
[M]-	226.03052858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe