CID 20354

Phenyl butyrate

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CCCC(=O)OC1=CC=CC=C1

InChI

InChI=1S/C10H12O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

InChIKey

IGVPBCZDHMIOJH-UHFFFAOYSA-N

Compound name

phenyl butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 22
References: 12873
Patents: 164.08372 Da
Monoisotopic Mass: 2.7
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]+	165.09100	134.2
[M+Na]+	187.07294	141.3
[M-H]-	163.07644	137.7
[M+NH4]+	182.11754	154.8
[M+K]+	203.04688	140.1
[M+H-H2O]+	147.08098	128.4
[M+HCOO]-	209.08192	158.2
[M+CH3COO]-	223.09757	177.7
[M+Na-2H]-	185.05839	140.7
[M]+	164.08317	136.0
[M]-	164.08427	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe