CID 22942566

Mechcaafcp

Structural Information

Molecular Formula

C₁₅H₁₆FNO₂

SMILES

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

InChI

InChI=1S/C15H16FNO2/c1-10-2-4-11(5-3-10)15(18)19-13-7-6-12(9-17)14(16)8-13/h6-8,10-11H,2-5H2,1H3

InChIKey

NIUFWNOSDYORQN-UHFFFAOYSA-N

Compound name

(4-cyano-3-fluorophenyl) 4-methylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 261.11652 Da
Monoisotopic Mass: 3.8
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]+	262.123796	157.9
[M+Na]+	284.105738	166.5
[M-H]-	260.109244	162.0
[M+NH4]+	279.150343	172.9
[M+K]+	300.079678	161.5
[M+H-H2O]+	244.113780	143.9
[M+HCOO]-	306.114721	173.2
[M+CH3COO]-	320.130371	207.4
[M+Na-2H]-	282.091186	158.7
[M]+	261.11597142	149.8
[M]-	261.11706858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe