CID 484060

Wq-3096

Structural Information

Molecular Formula
C19H16F3N3O3
SMILES
CCNC1=C(C=C2C(=C1C)N(C=C(C2=O)C(=O)O)C3=C(C=C(C(=C3)N)F)F)F
InChI
InChI=1S/C19H16F3N3O3/c1-3-24-16-8(2)17-9(4-13(16)22)18(26)10(19(27)28)7-25(17)15-6-14(23)11(20)5-12(15)21/h4-7,24H,3,23H2,1-2H3,(H,27,28)
InChIKey
JGQBBXKKKLSAKB-UHFFFAOYSA-N
Compound name
1-(5-amino-2,4-difluorophenyl)-7-(ethylamino)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.11438 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12166 191.3
[M+Na]+ 414.10360 203.0
[M-H]- 390.10710 193.7
[M+NH4]+ 409.14820 201.9
[M+K]+ 430.07754 196.4
[M+H-H2O]+ 374.11164 180.0
[M+HCOO]- 436.11258 208.5
[M+CH3COO]- 450.12823 230.0
[M+Na-2H]- 412.08905 189.7
[M]+ 391.11383 189.9
[M]- 391.11493 189.9
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.