CID 557126

2-carboxycyclohexylacetate

Structural Information

Molecular Formula
C9H14O4
SMILES
C1CCC(C(C1)CC(=O)O)C(=O)O
InChI
InChI=1S/C9H14O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)
InChIKey
GCGCKIUIBPEAQE-UHFFFAOYSA-N
Compound name
2-(carboxymethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

10
Patents

186.0892 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 139.9
[M+Na]+ 209.078418 144.2
[M-H]- 185.081924 140.0
[M+NH4]+ 204.123023 157.8
[M+K]+ 225.052358 143.0
[M+H-H2O]+ 169.086460 134.8
[M+HCOO]- 231.087401 156.3
[M+CH3COO]- 245.103051 176.7
[M+Na-2H]- 207.063866 141.1
[M]+ 186.08865142 135.3
[M]- 186.08974858 135.3
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