CID 491905

6-fluoro-1-(2-fluoro-4-nitro-phenyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxamide

Structural Information

Molecular Formula
C20H17F2N5O4
SMILES
C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)N)C4=C(C=C(C=C4)[N+](=O)[O-])F)F
InChI
InChI=1S/C20H17F2N5O4/c21-14-7-11(27(30)31)1-2-16(14)26-10-13(20(23)29)19(28)12-8-15(22)18(9-17(12)26)25-5-3-24-4-6-25/h1-2,7-10,24H,3-6H2,(H2,23,29)
InChIKey
JVMRDLAHOHABOE-UHFFFAOYSA-N
Compound name
6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.12485 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.13213 197.1
[M+Na]+ 452.11407 202.9
[M-H]- 428.11757 199.5
[M+NH4]+ 447.15867 200.9
[M+K]+ 468.08801 191.5
[M+H-H2O]+ 412.12211 188.0
[M+HCOO]- 474.12305 209.0
[M+CH3COO]- 488.13870 223.8
[M+Na-2H]- 450.09952 199.3
[M]+ 429.12430 188.3
[M]- 429.12540 188.3
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.