CID 82584

Benzyl valerate

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CCCCC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

InChIKey

YZJCDVRXBOPXSQ-UHFFFAOYSA-N

Compound name

benzyl pentanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 1321
Patents: 192.11504 Da
Monoisotopic Mass: 3.4
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	143.6
[M+Na]+	215.10426	149.8
[M-H]-	191.10776	146.8
[M+NH4]+	210.14886	163.1
[M+K]+	231.07820	148.2
[M+H-H2O]+	175.11230	137.4
[M+HCOO]-	237.11324	166.9
[M+CH3COO]-	251.12889	183.7
[M+Na-2H]-	213.08971	149.0
[M]+	192.11449	146.1
[M]-	192.11559	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe