CID 243779

Rac-(1r,2s)-2-(methoxycarbonyl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C9H14O4
SMILES
COC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChI
InChI=1S/C9H14O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+/m0/s1
InChIKey
BOVPVRGRPPYECC-NKWVEPMBSA-N
Compound name
cis-(1S,2R)-2-methoxycarbonylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

186.0892 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 139.3
[M+Na]+ 209.078418 144.1
[M-H]- 185.081924 140.9
[M+NH4]+ 204.123023 158.0
[M+K]+ 225.052358 143.8
[M+H-H2O]+ 169.086460 134.0
[M+HCOO]- 231.087401 157.3
[M+CH3COO]- 245.103051 178.5
[M+Na-2H]- 207.063866 141.0
[M]+ 186.08865142 136.5
[M]- 186.08974858 136.5
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