CID 680956

5-(acetylamino)-2-chlorobenzoic acid

Structural Information

Molecular Formula
C9H8ClNO3
SMILES
CC(=O)NC1=CC(=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C9H8ClNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKey
AMOFQIUOTAJRKS-UHFFFAOYSA-N
Compound name
5-acetamido-2-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

213.01927 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.02655 140.8
[M+Na]+ 236.00849 149.6
[M-H]- 212.01199 143.7
[M+NH4]+ 231.05309 159.6
[M+K]+ 251.98243 146.1
[M+H-H2O]+ 196.01653 136.3
[M+HCOO]- 258.01747 159.5
[M+CH3COO]- 272.03312 185.2
[M+Na-2H]- 233.99394 144.5
[M]+ 213.01872 142.5
[M]- 213.01982 142.5
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