CID 53485734

1-(cyclopentylmethyl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C13H22O2
SMILES
C1CCC(CC1)(CC2CCCC2)C(=O)O
InChI
InChI=1S/C13H22O2/c14-12(15)13(8-4-1-5-9-13)10-11-6-2-3-7-11/h11H,1-10H2,(H,14,15)
InChIKey
YVYOMBCUIUHEQW-UHFFFAOYSA-N
Compound name
1-(cyclopentylmethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.16199 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 153.2
[M+Na]+ 233.151208 155.4
[M-H]- 209.154714 156.8
[M+NH4]+ 228.195813 174.0
[M+K]+ 249.125148 153.1
[M+H-H2O]+ 193.159250 147.4
[M+HCOO]- 255.160191 169.4
[M+CH3COO]- 269.175841 181.8
[M+Na-2H]- 231.136656 153.5
[M]+ 210.16144142 145.3
[M]- 210.16253858 145.3
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

No patent data available for this compound.