CID 16296

Pentyl benzoate

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CCCCCOC(=O)C1=CC=CC=C1

InChI

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

InChIKey

QKNZNUNCDJZTCH-UHFFFAOYSA-N

Compound name

pentyl benzoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 5740
Patents: 192.11504 Da
Monoisotopic Mass: 4.4
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]+	193.122316	143.6
[M+Na]+	215.104258	149.8
[M-H]-	191.107764	146.8
[M+NH4]+	210.148863	163.1
[M+K]+	231.078198	148.2
[M+H-H2O]+	175.112300	137.4
[M+HCOO]-	237.113241	166.9
[M+CH3COO]-	251.128891	183.7
[M+Na-2H]-	213.089706	149.0
[M]+	192.11449142	146.1
[M]-	192.11558858	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe