CID 12616203

(1alpha,2alpha,4alpha)-1,2,4-cyclohexanetricarboxylic acid

Structural Information

Molecular Formula
C9H12O6
SMILES
C1C[C@@H]([C@@H](C[C@@H]1C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H12O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+,6-/m1/s1
InChIKey
WTNDADANUZETTI-NGJCXOISSA-N
Compound name
(1S,2R,4R)-cyclohexane-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

216.06339 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.070666 142.9
[M+Na]+ 239.052608 147.5
[M-H]- 215.056114 141.9
[M+NH4]+ 234.097213 158.8
[M+K]+ 255.026548 146.6
[M+H-H2O]+ 199.060650 138.0
[M+HCOO]- 261.061591 157.4
[M+CH3COO]- 275.077241 180.3
[M+Na-2H]- 237.038056 142.0
[M]+ 216.06284142 138.4
[M]- 216.06393858 138.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe