CID 43700920

1154726-18-7

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]+ 232.01712 142.9
[M+Na]+ 253.99906 151.7
[M-H]- 230.00256 144.4
[M+NH4]+ 249.04366 160.9
[M+K]+ 269.97300 147.8
[M+H-H2O]+ 214.00710 137.4
[M+HCOO]- 276.00804 160.6
[M+CH3COO]- 290.02369 187.9
[M+Na-2H]- 251.98451 146.1
[M]+ 231.00929 143.5
[M]- 231.01039 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.