CID 110

3-sulfinylpyruvic acid

Structural Information

Molecular Formula
C3H4O5S
SMILES
C(C(=O)C(=O)O)S(=O)O
InChI
InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)
InChIKey
JXYLQEMXCAAMOL-UHFFFAOYSA-N
Compound name
2-oxo-3-sulfinopropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

50
Patents

151.97795 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.98523 125.4
[M+Na]+ 174.96717 132.4
[M-H]- 150.97067 123.3
[M+NH4]+ 170.01177 144.9
[M+K]+ 190.94111 131.7
[M+H-H2O]+ 134.97521 120.9
[M+HCOO]- 196.97615 140.1
[M+CH3COO]- 210.99180 166.9
[M+Na-2H]- 172.95262 126.1
[M]+ 151.97740 126.9
[M]- 151.97850 126.9
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

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