CID 117775

Methyl p-pentylbenzoate

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCCCCC1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C13H18O2/c1-3-4-5-6-11-7-9-12(10-8-11)13(14)15-2/h7-10H,3-6H2,1-2H3

InChIKey

STDGBCHZHMQCAE-UHFFFAOYSA-N

Compound name

methyl 4-pentylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 206.13068 Da
Monoisotopic Mass: 4.8
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]+	207.13796	147.7
[M+Na]+	229.11990	160.1
[M+NH4]+	224.16450	155.8
[M+K]+	245.09384	153.0
[M-H]-	205.12340	149.6
[M+Na-2H]-	227.10535	153.9
[M]+	206.13013	150.0
[M]-	206.13123	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe