CID 972

Oxalosuccinic acid

Structural Information

Molecular Formula
C6H6O7
SMILES
C(C(C(=O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)
InChIKey
UFSCUAXLTRFIDC-UHFFFAOYSA-N
Compound name
1-oxopropane-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

10
References

1744
Patents

190.01135 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.018626 133.5
[M+Na]+ 213.000568 139.1
[M-H]- 189.004074 129.7
[M+NH4]+ 208.045173 150.1
[M+K]+ 228.974508 139.8
[M+H-H2O]+ 173.008610 129.0
[M+HCOO]- 235.009551 150.2
[M+CH3COO]- 249.025201 175.3
[M+Na-2H]- 210.986016 133.1
[M]+ 190.01080142 133.2
[M]- 190.01189858 133.2
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