CID 118241

Propanoic acid, 3-chloro-2-sulfo-

Structural Information

Molecular Formula

C₃H₅ClO₅S

SMILES

C(C(C(=O)O)S(=O)(=O)O)Cl

InChI

InChI=1S/C3H5ClO5S/c4-1-2(3(5)6)10(7,8)9/h2H,1H2,(H,5,6)(H,7,8,9)

InChIKey

XMHUEFKKTZWDNM-UHFFFAOYSA-N

Compound name

3-chloro-2-sulfopropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 65
Patents: 187.95462 Da
Monoisotopic Mass: -0.7
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]+	188.96190	134.3
[M+Na]+	210.94384	142.0
[M+NH4]+	205.98844	139.7
[M+K]+	226.91778	138.8
[M-H]-	186.94734	129.6
[M+Na-2H]-	208.92929	134.5
[M]+	187.95407	134.3
[M]-	187.95517	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe