CID 21220

Sulfosuccinic acid

Structural Information

Molecular Formula
C4H6O7S
SMILES
C(C(C(=O)O)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
InChIKey
ULUAUXLGCMPNKK-UHFFFAOYSA-N
Compound name
2-sulfobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

83
References

78707
Patents

197.98343 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.99071 134.3
[M+Na]+ 220.97265 140.5
[M-H]- 196.97615 130.6
[M+NH4]+ 216.01725 151.0
[M+K]+ 236.94659 139.7
[M+H-H2O]+ 180.98069 130.0
[M+HCOO]- 242.98163 146.4
[M+CH3COO]- 256.99728 171.5
[M+Na-2H]- 218.95810 135.6
[M]+ 197.98288 136.0
[M]- 197.98398 136.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe