CID 67491053

38859-10-8

Structural Information

Molecular Formula
C8H12O5
SMILES
C1[C@H](CC(C[C@H]1C(=O)O)O)C(=O)O
InChI
InChI=1S/C8H12O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h4-6,9H,1-3H2,(H,10,11)(H,12,13)/t4-,5+,6?
InChIKey
FAXWWNPNOMJCBJ-XEAPYIEGSA-N
Compound name
(1R,3S)-5-hydroxycyclohexane-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

188.06847 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.07575 137.9
[M+Na]+ 211.05769 143.0
[M-H]- 187.06119 137.0
[M+NH4]+ 206.10229 155.2
[M+K]+ 227.03163 141.8
[M+H-H2O]+ 171.06573 133.2
[M+HCOO]- 233.06667 153.3
[M+CH3COO]- 247.08232 174.8
[M+Na-2H]- 209.04314 138.5
[M]+ 188.06792 132.9
[M]- 188.06902 132.9
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