CID 138797

Butyl 3-methylbenzoate

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CCCCOC(=O)C1=CC=CC(=C1)C

InChI

InChI=1S/C12H16O2/c1-3-4-8-14-12(13)11-7-5-6-10(2)9-11/h5-7,9H,3-4,8H2,1-2H3

InChIKey

KECCQYFSODJESB-UHFFFAOYSA-N

Compound name

butyl 3-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 133
Patents: 192.11504 Da
Monoisotopic Mass: 4.0
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