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
cis-(1S,3R)-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]+ 189.075746 137.9
[M+Na]+ 211.057688 143.0
[M-H]- 187.061194 137.0
[M+NH4]+ 206.102293 155.2
[M+K]+ 227.031628 141.8
[M+H-H2O]+ 171.065730 133.2
[M+HCOO]- 233.066671 153.3
[M+CH3COO]- 247.082321 174.8
[M+Na-2H]- 209.043136 138.5
[M]+ 188.06792142 132.9
[M]- 188.06901858 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