CID 22934746

[(4-chloro-3-fluorophenyl)carbamoyl]formic acid

Structural Information

Molecular Formula
C8H5ClFNO3
SMILES
C1=CC(=C(C=C1NC(=O)C(=O)O)F)Cl
InChI
InChI=1S/C8H5ClFNO3/c9-5-2-1-4(3-6(5)10)11-7(12)8(13)14/h1-3H,(H,11,12)(H,13,14)
InChIKey
WJQIBFYNJHMMLN-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-fluoroanilino)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

216.9942 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.00148 138.4
[M+Na]+ 239.98342 147.7
[M-H]- 215.98692 140.1
[M+NH4]+ 235.02802 157.0
[M+K]+ 255.95736 144.1
[M+H-H2O]+ 199.99146 133.2
[M+HCOO]- 261.99240 156.4
[M+CH3COO]- 276.00805 184.3
[M+Na-2H]- 237.96887 142.2
[M]+ 216.99365 138.6
[M]- 216.99475 138.6
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