CID 7193

Isoamyl benzoate

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC(C)CCOC(=O)C1=CC=CC=C1

InChI

InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey

MLLAPOCBLWUFAP-UHFFFAOYSA-N

Compound name

3-methylbutyl benzoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 2964
Patents: 192.11504 Da
Monoisotopic Mass: 3.8
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]+	193.12232	143.8
[M+Na]+	215.10426	149.8
[M-H]-	191.10776	147.1
[M+NH4]+	210.14886	163.2
[M+K]+	231.07820	148.6
[M+H-H2O]+	175.11230	137.7
[M+HCOO]-	237.11324	166.1
[M+CH3COO]-	251.12889	184.6
[M+Na-2H]-	213.08971	147.9
[M]+	192.11449	145.7
[M]-	192.11559	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe