CID 484059

1-(5-amino-2,4-difluorophenyl)-6-fluoro-8-methyl-7-methylamino-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H14F3N3O3
SMILES
CC1=C2C(=CC(=C1NC)F)C(=O)C(=CN2C3=C(C=C(C(=C3)N)F)F)C(=O)O
InChI
InChI=1S/C18H14F3N3O3/c1-7-15(23-2)12(21)3-8-16(7)24(6-9(17(8)25)18(26)27)14-5-13(22)10(19)4-11(14)20/h3-6,23H,22H2,1-2H3,(H,26,27)
InChIKey
TWDPTHJRSFSGKQ-UHFFFAOYSA-N
Compound name
1-(5-amino-2,4-difluorophenyl)-6-fluoro-8-methyl-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

377.09872 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10600 186.8
[M+Na]+ 400.08794 198.9
[M-H]- 376.09144 189.4
[M+NH4]+ 395.13254 197.9
[M+K]+ 416.06188 192.5
[M+H-H2O]+ 360.09598 175.6
[M+HCOO]- 422.09692 204.3
[M+CH3COO]- 436.11257 227.0
[M+Na-2H]- 398.07339 185.6
[M]+ 377.09817 185.0
[M]- 377.09927 185.0
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