CID 7650

Benzyl butyrate

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CCCC(=O)OCC1=CC=CC=C1

InChI

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

InChIKey

VONGZNXBKCOUHB-UHFFFAOYSA-N

Compound name

benzyl butanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 6
References: 4157
Patents: 178.09938 Da
Monoisotopic Mass: 2.8
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]+	179.10666	138.9
[M+Na]+	201.08860	145.6
[M-H]-	177.09210	142.3
[M+NH4]+	196.13320	159.0
[M+K]+	217.06254	144.1
[M+H-H2O]+	161.09664	132.9
[M+HCOO]-	223.09758	162.6
[M+CH3COO]-	237.11323	180.7
[M+Na-2H]-	199.07405	144.9
[M]+	178.09883	141.1
[M]-	178.09993	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe