CID 130

2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid

Structural Information

Molecular Formula
C7H8O8
SMILES
C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)
InChIKey
RQMCNDRMPZBEOD-UHFFFAOYSA-N
Compound name
2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

121
Patents

220.02191 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.02919 139.6
[M+Na]+ 243.01113 144.6
[M-H]- 219.01463 134.3
[M+NH4]+ 238.05573 154.2
[M+K]+ 258.98507 144.9
[M+H-H2O]+ 203.01917 135.4
[M+HCOO]- 265.02011 154.1
[M+CH3COO]- 279.03576 177.6
[M+Na-2H]- 240.99658 140.7
[M]+ 220.02136 139.4
[M]- 220.02246 139.4
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