CID 349732

(1alpha,3alpha,5alpha)-1,3,5-cyclohexanetricarboxylic acid

Structural Information

Molecular Formula
C9H12O6
SMILES
C1C(CC(CC1C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H12O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)
InChIKey
FTHDNRBKSLBLDA-UHFFFAOYSA-N
Compound name
cyclohexane-1,3,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2858
Patents

216.06339 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.07067 142.9
[M+Na]+ 239.05261 147.5
[M-H]- 215.05611 141.9
[M+NH4]+ 234.09721 158.8
[M+K]+ 255.02655 146.6
[M+H-H2O]+ 199.06065 138.0
[M+HCOO]- 261.06159 157.4
[M+CH3COO]- 275.07724 180.3
[M+Na-2H]- 237.03806 142.0
[M]+ 216.06284 138.4
[M]- 216.06394 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

literature stripe

Patent stripe

patents stripe