CID 515

2-methylcitric acid

Structural Information

Molecular Formula
C7H10O7
SMILES
CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKey
YNOXCRMFGMSKIJ-UHFFFAOYSA-N
Compound name
2-hydroxybutane-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

147
References

1424
Patents

206.04265 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04993 139.2
[M+Na]+ 229.03187 144.2
[M-H]- 205.03537 134.0
[M+NH4]+ 224.07647 154.6
[M+K]+ 245.00581 144.4
[M+H-H2O]+ 189.03991 135.3
[M+HCOO]- 251.04085 153.3
[M+CH3COO]- 265.05650 176.1
[M+Na-2H]- 227.01732 140.0
[M]+ 206.04210 138.2
[M]- 206.04320 138.2
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