CID 70212243

4-acetyl-2-chlorobenzoic acid

Structural Information

Molecular Formula
C9H7ClO3
SMILES
CC(=O)C1=CC(=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C9H7ClO3/c1-5(11)6-2-3-7(9(12)13)8(10)4-6/h2-4H,1H3,(H,12,13)
InChIKey
KASJLCWKGSURCV-UHFFFAOYSA-N
Compound name
4-acetyl-2-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

198.00838 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01566 136.9
[M+Na]+ 220.99760 149.9
[M+NH4]+ 216.04220 144.5
[M+K]+ 236.97154 144.7
[M-H]- 197.00110 137.5
[M+Na-2H]- 218.98305 142.5
[M]+ 198.00783 139.0
[M]- 198.00893 139.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe