CID 20640882

Mechcaafp

Structural Information

Molecular Formula

C₁₄H₁₇FO₂

SMILES

CC1CCC(CC1)C(=O)OC2=CC=C(C=C2)F

InChI

InChI=1S/C14H17FO2/c1-10-2-4-11(5-3-10)14(16)17-13-8-6-12(15)7-9-13/h6-11H,2-5H2,1H3

InChIKey

DHSKHIADFOZKNF-UHFFFAOYSA-N

Compound name

(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 236.12126 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	237.128536	152.6
[M+Na]+	259.110478	158.0
[M-H]-	235.113984	157.3
[M+NH4]+	254.155083	170.1
[M+K]+	275.084418	155.3
[M+H-H2O]+	219.118520	144.6
[M+HCOO]-	281.119461	171.2
[M+CH3COO]-	295.135111	191.4
[M+Na-2H]-	257.095926	154.4
[M]+	236.12071142	148.5
[M]-	236.12180858	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe