CID 484062

Wq-3097

Structural Information

Molecular Formula
C20H16F3N3O3
SMILES
CC1=C2C(=CC(=C1NC3CC3)F)C(=O)C(=CN2C4=C(C=C(C(=C4)N)F)F)C(=O)O
InChI
InChI=1S/C20H16F3N3O3/c1-8-17(25-9-2-3-9)14(23)4-10-18(8)26(7-11(19(10)27)20(28)29)16-6-15(24)12(21)5-13(16)22/h4-7,9,25H,2-3,24H2,1H3,(H,28,29)
InChIKey
HAQKRVJAPRPVQV-UHFFFAOYSA-N
Compound name
1-(5-amino-2,4-difluorophenyl)-7-(cyclopropylamino)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.11438 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.12166 186.7
[M+Na]+ 426.10360 199.3
[M-H]- 402.10710 192.3
[M+NH4]+ 421.14820 192.1
[M+K]+ 442.07754 190.6
[M+H-H2O]+ 386.11164 175.8
[M+HCOO]- 448.11258 204.2
[M+CH3COO]- 462.12823 232.5
[M+Na-2H]- 424.08905 185.6
[M]+ 403.11383 187.1
[M]- 403.11493 187.1
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

No patent data available for this compound.