CID 117775

26311-44-4

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: 43
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	147.5
[M+Na]+	229.11990	154.2
[M-H]-	205.12340	150.9
[M+NH4]+	224.16450	166.7
[M+K]+	245.09384	152.3
[M+H-H2O]+	189.12794	141.3
[M+HCOO]-	251.12888	170.4
[M+CH3COO]-	265.14453	187.9
[M+Na-2H]-	227.10535	151.6
[M]+	206.13013	150.7
[M]-	206.13123	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe