CID 478979

7-(cyanomethylamino)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H10F3N3O3
SMILES
C1=CC(=C(C=C1F)F)N2C=C(C(=O)C3=CC(=C(C=C32)NCC#N)F)C(=O)O
InChI
InChI=1S/C18H10F3N3O3/c19-9-1-2-15(13(21)5-9)24-8-11(18(26)27)17(25)10-6-12(20)14(7-16(10)24)23-4-3-22/h1-2,5-8,23H,4H2,(H,26,27)
InChIKey
PCWCBHDNWNSDKA-UHFFFAOYSA-N
Compound name
7-(cyanomethylamino)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.0674 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.07468 183.7
[M+Na]+ 396.05662 196.1
[M-H]- 372.06012 184.1
[M+NH4]+ 391.10122 193.2
[M+K]+ 412.03056 188.2
[M+H-H2O]+ 356.06466 166.2
[M+HCOO]- 418.06560 197.6
[M+CH3COO]- 432.08125 228.6
[M+Na-2H]- 394.04207 183.9
[M]+ 373.06685 176.9
[M]- 373.06795 176.9
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

No patent data available for this compound.