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

68
Patents

187.95462 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.96190 129.0
[M+Na]+ 210.94384 137.3
[M-H]- 186.94734 127.5
[M+NH4]+ 205.98844 148.3
[M+K]+ 226.91778 134.7
[M+H-H2O]+ 170.95188 126.5
[M+HCOO]- 232.95282 139.1
[M+CH3COO]- 246.96847 170.2
[M+Na-2H]- 208.92929 131.8
[M]+ 187.95407 132.5
[M]- 187.95517 132.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe