CID 13521071

5-acetyl-2-chlorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

198.00838 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.015656 135.0
[M+Na]+ 220.997598 144.6
[M-H]- 197.001104 138.0
[M+NH4]+ 216.042203 154.8
[M+K]+ 236.971538 141.2
[M+H-H2O]+ 181.005640 131.1
[M+HCOO]- 243.006581 152.7
[M+CH3COO]- 257.022231 180.9
[M+Na-2H]- 218.983046 138.7
[M]+ 198.00783142 137.6
[M]- 198.00892858 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