CID 7654

Phenethyl acetate

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CC(=O)OCCC1=CC=CC=C1

InChI

InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey

MDHYEMXUFSJLGV-UHFFFAOYSA-N

Compound name

2-phenylethyl acetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 79
References: 27895
Patents: 164.08372 Da
Monoisotopic Mass: 2.3
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]+	165.090996	134.2
[M+Na]+	187.072938	141.3
[M-H]-	163.076444	137.7
[M+NH4]+	182.117543	154.8
[M+K]+	203.046878	140.1
[M+H-H2O]+	147.080980	128.4
[M+HCOO]-	209.081921	158.2
[M+CH3COO]-	223.097571	177.7
[M+Na-2H]-	185.058386	140.7
[M]+	164.08317142	136.0
[M]-	164.08426858	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe