CID 439620

3-oxalomalate

Structural Information

Molecular Formula
C6H6O8
SMILES
C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)
InChIKey
YILAUJBAPQXZGM-UHFFFAOYSA-N
Compound name
1-hydroxy-3-oxopropane-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

208
Patents

206.00627 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.01355 136.0
[M+Na]+ 228.99549 140.7
[M-H]- 204.99899 130.7
[M+NH4]+ 224.04009 150.9
[M+K]+ 244.96943 141.8
[M+H-H2O]+ 189.00353 131.4
[M+HCOO]- 251.00447 150.4
[M+CH3COO]- 265.02012 176.6
[M+Na-2H]- 226.98094 133.9
[M]+ 206.00572 134.6
[M]- 206.00682 134.6
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