CID 15186063

Methyl 4-cyclopentylbenzoate

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

COC(=O)C1=CC=C(C=C1)C2CCCC2

InChI

InChI=1S/C13H16O2/c1-15-13(14)12-8-6-11(7-9-12)10-4-2-3-5-10/h6-10H,2-5H2,1H3

InChIKey

NPJXXWSZAWOCFI-UHFFFAOYSA-N

Compound name

methyl 4-cyclopentylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 204.11504 Da
Monoisotopic Mass: 4.3
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]+	205.12232	147.1
[M+Na]+	227.10426	158.5
[M+NH4]+	222.14886	156.0
[M+K]+	243.07820	153.6
[M-H]-	203.10776	150.5
[M+Na-2H]-	225.08971	153.7
[M]+	204.11449	149.5
[M]-	204.11559	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe