CID 680956

719282-11-8

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

8
Patents

213.01927 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.026546 140.8
[M+Na]+ 236.008488 149.6
[M-H]- 212.011994 143.7
[M+NH4]+ 231.053093 159.6
[M+K]+ 251.982428 146.1
[M+H-H2O]+ 196.016530 136.3
[M+HCOO]- 258.017471 159.5
[M+CH3COO]- 272.033121 185.2
[M+Na-2H]- 233.993936 144.5
[M]+ 213.01872142 142.5
[M]- 213.01981858 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