CID 238669

3-acetoxybenzoic acid

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

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

InChI

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

InChIKey

NGMYCWFGNSXLMP-UHFFFAOYSA-N

Compound name

3-acetyloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 736
Patents: 180.04225 Da
Monoisotopic Mass: 1.8
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	135.6
[M+Na]+	203.03147	146.9
[M+NH4]+	198.07607	142.4
[M+K]+	219.00541	142.9
[M-H]-	179.03497	135.6
[M+Na-2H]-	201.01692	140.8
[M]+	180.04170	136.9
[M]-	180.04280	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe