CID 88630

20651-69-8

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CCCCC1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C12H16O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h6-9H,3-5H2,1-2H3

InChIKey

XJRYQLPELPLPHZ-UHFFFAOYSA-N

Compound name

methyl 4-butylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 192.11504 Da
Monoisotopic Mass: 4.2
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]+	193.12232	142.7
[M+Na]+	215.10426	149.9
[M-H]-	191.10776	146.3
[M+NH4]+	210.14886	162.6
[M+K]+	231.07820	148.3
[M+H-H2O]+	175.11230	136.8
[M+HCOO]-	237.11324	166.1
[M+CH3COO]-	251.12889	184.8
[M+Na-2H]-	213.08971	147.5
[M]+	192.11449	145.7
[M]-	192.11559	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe