CID 484063

Schembl7099804

Structural Information

Molecular Formula
C19H16F3N3O4
SMILES
CC1=C2C(=CC(=C1NCCO)F)C(=O)C(=CN2C3=C(C=C(C(=C3)N)F)F)C(=O)O
InChI
InChI=1S/C19H16F3N3O4/c1-8-16(24-2-3-26)13(22)4-9-17(8)25(7-10(18(9)27)19(28)29)15-6-14(23)11(20)5-12(15)21/h4-7,24,26H,2-3,23H2,1H3,(H,28,29)
InChIKey
XXRLOXVVBGYCSQ-UHFFFAOYSA-N
Compound name
1-(5-amino-2,4-difluorophenyl)-6-fluoro-7-(2-hydroxyethylamino)-8-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

407.10928 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.11656 194.0
[M+Na]+ 430.09850 204.9
[M-H]- 406.10200 195.0
[M+NH4]+ 425.14310 203.0
[M+K]+ 446.07244 198.4
[M+H-H2O]+ 390.10654 182.7
[M+HCOO]- 452.10748 209.8
[M+CH3COO]- 466.12313 230.3
[M+Na-2H]- 428.08395 192.1
[M]+ 407.10873 192.2
[M]- 407.10983 192.2
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