CID 16865

4-acetoxybenzoic acid

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

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

InChI

InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)

InChIKey

GDBUZIKSJGRBJP-UHFFFAOYSA-N

Compound name

4-acetyloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 5123
Patents: 180.04225 Da
Monoisotopic Mass: 0.9
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]+	181.04953	134.0
[M+Na]+	203.03147	141.9
[M-H]-	179.03497	136.8
[M+NH4]+	198.07607	153.3
[M+K]+	219.00541	141.0
[M+H-H2O]+	163.03951	128.6
[M+HCOO]-	225.04045	156.4
[M+CH3COO]-	239.05610	177.3
[M+Na-2H]-	201.01692	138.7
[M]+	180.04170	135.5
[M]-	180.04280	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe