CID 222467

1,2,4-butanetricarboxylic acid

Structural Information

Molecular Formula
C7H10O6
SMILES
C(CC(=O)O)C(CC(=O)O)C(=O)O
InChI
InChI=1S/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKey
LOGBRYZYTBQBTB-UHFFFAOYSA-N
Compound name
butane-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

9573
Patents

190.04774 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.05502 138.1
[M+Na]+ 213.03696 143.3
[M-H]- 189.04046 134.0
[M+NH4]+ 208.08156 154.9
[M+K]+ 229.01090 143.2
[M+H-H2O]+ 173.04500 133.4
[M+HCOO]- 235.04594 155.0
[M+CH3COO]- 249.06159 175.8
[M+Na-2H]- 211.02241 138.2
[M]+ 190.04719 138.0
[M]- 190.04829 138.0
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