CID 88044

2-acetamido-6-chlorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
References

19
Patents

213.01927 Da
Monoisotopic Mass

1.8
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

literature stripe

Patent stripe

patents stripe