CID 43700920

5-(2-chloroacetamido)-2-fluorobenzoic acid

Structural Information

Molecular Formula
C9H7ClFNO3
SMILES
C1=CC(=C(C=C1NC(=O)CCl)C(=O)O)F
InChI
InChI=1S/C9H7ClFNO3/c10-4-8(13)12-5-1-2-7(11)6(3-5)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
InChIKey
DQMPNWVOZNTZBL-UHFFFAOYSA-N
Compound name
5-[(2-chloroacetyl)amino]-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.00984 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.017116 142.9
[M+Na]+ 253.999058 151.7
[M-H]- 230.002564 144.4
[M+NH4]+ 249.043663 160.9
[M+K]+ 269.972998 147.8
[M+H-H2O]+ 214.007100 137.4
[M+HCOO]- 276.008041 160.6
[M+CH3COO]- 290.023691 187.9
[M+Na-2H]- 251.984506 146.1
[M]+ 231.00929142 143.5
[M]- 231.01038858 143.5
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

No patent data available for this compound.