CID 3009600

7-(2,4-difluoroanilino)-1-(2,4-difluorophenyl)-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C22H11F4N3O5
SMILES
C1=CC(=C(C=C1F)F)NC2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)[N+](=O)[O-]
InChI
InChI=1S/C22H11F4N3O5/c23-10-1-3-16(14(25)5-10)27-17-8-19-12(7-20(17)29(33)34)21(30)13(22(31)32)9-28(19)18-4-2-11(24)6-15(18)26/h1-9,27H,(H,31,32)
InChIKey
AMWAOGFKJBXORU-UHFFFAOYSA-N
Compound name
7-(2,4-difluoroanilino)-1-(2,4-difluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.06348 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.07076 205.1
[M+Na]+ 496.05270 214.3
[M-H]- 472.05620 209.2
[M+NH4]+ 491.09730 210.4
[M+K]+ 512.02664 203.3
[M+H-H2O]+ 456.06074 194.9
[M+HCOO]- 518.06168 221.4
[M+CH3COO]- 532.07733 233.7
[M+Na-2H]- 494.03815 206.6
[M]+ 473.06293 201.2
[M]- 473.06403 201.2
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.