CID 440717

Sulfopyruvate

Structural Information

Molecular Formula
C3H4O6S
SMILES
C(C(=O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)
InChIKey
BUTHMSUEBYPMKJ-UHFFFAOYSA-N
Compound name
2-oxo-3-sulfopropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

155
Patents

167.97285 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.98013 127.2
[M+Na]+ 190.96207 134.9
[M-H]- 166.96557 125.2
[M+NH4]+ 186.00667 146.1
[M+K]+ 206.93601 134.0
[M+H-H2O]+ 150.97011 123.1
[M+HCOO]- 212.97105 141.9
[M+CH3COO]- 226.98670 167.6
[M+Na-2H]- 188.94752 130.2
[M]+ 167.97230 129.6
[M]- 167.97340 129.6
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