CID 21149793

Phenyl cyclohexanepropionate

Structural Information

Molecular Formula

C₁₅H₂₀O₂

SMILES

C1CCC(CC1)CCC(=O)OC2=CC=CC=C2

InChI

InChI=1S/C15H20O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2

InChIKey

RNUPUCDUAIHDBO-UHFFFAOYSA-N

Compound name

phenyl 3-cyclohexylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 232.14633 Da
Monoisotopic Mass: 4.7
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]+	233.153606	155.0
[M+Na]+	255.135548	158.1
[M-H]-	231.139054	160.2
[M+NH4]+	250.180153	172.1
[M+K]+	271.109488	155.5
[M+H-H2O]+	215.143590	147.4
[M+HCOO]-	277.144531	174.4
[M+CH3COO]-	291.160181	189.5
[M+Na-2H]-	253.120996	158.3
[M]+	232.14578142	151.5
[M]-	232.14687858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe