CID 569595

Phenacyl formate

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

C1=CC=C(C=C1)C(=O)COC=O

InChI

InChI=1S/C9H8O3/c10-7-12-6-9(11)8-4-2-1-3-5-8/h1-5,7H,6H2

InChIKey

RJJPGLSTUHHJOX-UHFFFAOYSA-N

Compound name

phenacyl formate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 856
Patents: 164.04735 Da
Monoisotopic Mass: 1.5
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]+	165.054626	130.9
[M+Na]+	187.036568	138.6
[M-H]-	163.040074	134.6
[M+NH4]+	182.081173	151.3
[M+K]+	203.010508	137.6
[M+H-H2O]+	147.044610	125.1
[M+HCOO]-	209.045551	155.7
[M+CH3COO]-	223.061201	176.4
[M+Na-2H]-	185.022016	138.0
[M]+	164.04680142	133.2
[M]-	164.04789858	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe