CID 7646

Benzyl isobutyrate

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC(C)C(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChIKey

UIKJRDSCEYGECG-UHFFFAOYSA-N

Compound name

benzyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 3714
Patents: 178.09938 Da
Monoisotopic Mass: 3.0
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]+	179.10666	139.2
[M+Na]+	201.08860	151.3
[M+NH4]+	196.13320	147.6
[M+K]+	217.06254	145.3
[M-H]-	177.09210	141.0
[M+Na-2H]-	199.07405	145.8
[M]+	178.09883	141.4
[M]-	178.09993	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe