CID 70144

4-acetoxybenzaldehyde

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

CC(=O)OC1=CC=C(C=C1)C=O

InChI

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

InChIKey

SEVSMVUOKAMPDO-UHFFFAOYSA-N

Compound name

(4-formylphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 4080
Patents: 164.04735 Da
Monoisotopic Mass: 0.6
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	132.0
[M+Na]+	187.03657	144.8
[M+NH4]+	182.08117	139.9
[M+K]+	203.01051	139.1
[M-H]-	163.04007	133.3
[M+Na-2H]-	185.02202	138.7
[M]+	164.04680	134.1
[M]-	164.04790	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe