CID 478980

7-(carbamoylmethyl-amino)-1-(2,4-difluoro-phenyl)-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H12F3N3O4
SMILES
C1=CC(=C(C=C1F)F)N2C=C(C(=O)C3=CC(=C(C=C32)NCC(=O)N)F)C(=O)O
InChI
InChI=1S/C18H12F3N3O4/c19-8-1-2-14(12(21)3-8)24-7-10(18(27)28)17(26)9-4-11(20)13(5-15(9)24)23-6-16(22)25/h1-5,7,23H,6H2,(H2,22,25)(H,27,28)
InChIKey
IAIQWULORUHNBX-UHFFFAOYSA-N
Compound name
7-[(2-amino-2-oxoethyl)amino]-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

391.078 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.08528 186.5
[M+Na]+ 414.06722 196.6
[M-H]- 390.07072 188.4
[M+NH4]+ 409.11182 196.2
[M+K]+ 430.04116 190.8
[M+H-H2O]+ 374.07526 174.9
[M+HCOO]- 436.07620 203.6
[M+CH3COO]- 450.09185 226.9
[M+Na-2H]- 412.05267 186.1
[M]+ 391.07745 184.1
[M]- 391.07855 184.1
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.