CID 11020285

(1r,2s,4s)-cyclohexane-1,2,4-tricarboxylic 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-/m0/s1
InChIKey
WTNDADANUZETTI-JKUQZMGJSA-N
Compound name
(1R,2S,4S)-cyclohexane-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8676
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

No literature data available for this compound.

Patent stripe

patents stripe