CID 237228

2-formylphenyl acetate

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

CC(=O)OC1=CC=CC=C1C=O

InChI

InChI=1S/C9H8O3/c1-7(11)12-9-5-3-2-4-8(9)6-10/h2-6H,1H3

InChIKey

JWSIJFDOWHFZTK-UHFFFAOYSA-N

Compound name

(2-formylphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 946
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]+	165.05463	130.2
[M+Na]+	187.03657	138.9
[M-H]-	163.04007	134.3
[M+NH4]+	182.08117	151.0
[M+K]+	203.01051	137.9
[M+H-H2O]+	147.04461	124.7
[M+HCOO]-	209.04555	154.9
[M+CH3COO]-	223.06120	176.9
[M+Na-2H]-	185.02202	136.6
[M]+	164.04680	132.8
[M]-	164.04790	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe