CID 31257

Sulfoacetic acid

Structural Information

Molecular Formula
C2H4O5S
SMILES
C(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)
InChIKey
AGGIJOLULBJGTQ-UHFFFAOYSA-N
Compound name
2-sulfoacetic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

14
References

10976
Patents

139.97795 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.98523 121.6
[M+Na]+ 162.96717 129.9
[M-H]- 138.97067 119.8
[M+NH4]+ 158.01177 141.9
[M+K]+ 178.94111 128.9
[M+H-H2O]+ 122.97521 117.8
[M+HCOO]- 184.97615 137.3
[M+CH3COO]- 198.99180 162.4
[M+Na-2H]- 160.95262 126.0
[M]+ 139.97740 123.5
[M]- 139.97850 123.5
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