CID 13650933

79912-81-5

Structural Information

Molecular Formula

C₁₆H₂₁FO₂

SMILES

CCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)F

InChI

InChI=1S/C16H21FO2/c1-2-3-12-4-6-13(7-5-12)16(18)19-15-10-8-14(17)9-11-15/h8-13H,2-7H2,1H3

InChIKey

MIQJNTHRQAEKJR-UHFFFAOYSA-N

Compound name

(4-fluorophenyl) 4-propylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 264.15256 Da
Monoisotopic Mass: 5.2
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]+	265.15984	161.9
[M+Na]+	287.14178	166.5
[M-H]-	263.14528	166.2
[M+NH4]+	282.18638	178.2
[M+K]+	303.11572	163.3
[M+H-H2O]+	247.14982	153.5
[M+HCOO]-	309.15076	179.8
[M+CH3COO]-	323.16641	197.4
[M+Na-2H]-	285.12723	162.6
[M]+	264.15201	158.5
[M]-	264.15311	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe