CID 59804

103995-01-3

Structural Information

Molecular Formula
C16H7F4NO3
SMILES
C1=CC(=C(C=C1F)F)N2C=C(C(=O)C3=CC(=C(C=C32)F)F)C(=O)O
InChI
InChI=1S/C16H7F4NO3/c17-7-1-2-13(12(20)3-7)21-6-9(16(23)24)15(22)8-4-10(18)11(19)5-14(8)21/h1-6H,(H,23,24)
InChIKey
BNYMEXVJUDGTJS-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

337.0362 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04348 170.0
[M+Na]+ 360.02542 183.3
[M-H]- 336.02892 171.5
[M+NH4]+ 355.07002 183.2
[M+K]+ 375.99936 176.6
[M+H-H2O]+ 320.03346 158.4
[M+HCOO]- 382.03440 186.0
[M+CH3COO]- 396.05005 210.9
[M+Na-2H]- 358.01087 170.9
[M]+ 337.03565 167.9
[M]- 337.03675 167.9
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