CID 482686

Chembl310865

Structural Information

Molecular Formula
C20H16F2N4O5
SMILES
C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)[N+](=O)[O-])F)F
InChI
InChI=1S/C20H16F2N4O5/c21-14-7-11(26(30)31)1-2-16(14)25-10-13(20(28)29)19(27)12-8-15(22)18(9-17(12)25)24-5-3-23-4-6-24/h1-2,7-10,23H,3-6H2,(H,28,29)
InChIKey
XDQLNOGSJMKHKM-UHFFFAOYSA-N
Compound name
6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

430.1089 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.11618 196.5
[M+Na]+ 453.09812 202.4
[M-H]- 429.10162 198.1
[M+NH4]+ 448.14272 200.0
[M+K]+ 469.07206 191.3
[M+H-H2O]+ 413.10616 187.6
[M+HCOO]- 475.10710 206.6
[M+CH3COO]- 489.12275 219.3
[M+Na-2H]- 451.08357 198.6
[M]+ 430.10835 188.7
[M]- 430.10945 188.7
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

patents stripe