CID 11470

4-acetylbenzoic acid

Structural Information

Molecular Formula
C9H8O3
SMILES
CC(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey
QBHDSQZASIBAAI-UHFFFAOYSA-N
Compound name
4-acetylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

3610
Patents

164.04735 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05463 132.5
[M+Na]+ 187.03657 144.3
[M+NH4]+ 182.08117 139.9
[M+K]+ 203.01051 139.8
[M-H]- 163.04007 133.0
[M+Na-2H]- 185.02202 138.1
[M]+ 164.04680 134.1
[M]- 164.04790 134.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe