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 135.0
[M+Na]+ 220.99760 144.6
[M-H]- 197.00110 138.0
[M+NH4]+ 216.04220 154.8
[M+K]+ 236.97154 141.2
[M+H-H2O]+ 181.00564 131.1
[M+HCOO]- 243.00658 152.7
[M+CH3COO]- 257.02223 180.9
[M+Na-2H]- 218.98305 138.7
[M]+ 198.00783 137.6
[M]- 198.00893 137.6
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