CID 483152

Chembl149144

Structural Information

Molecular Formula
C20H16F3N3O3
SMILES
C1CN(CCN1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
InChI
InChI=1S/C20H16F3N3O3/c21-11-1-3-12(4-2-11)26-10-14(20(28)29)19(27)13-9-15(22)18(16(23)17(13)26)25-7-5-24-6-8-25/h1-4,9-10,24H,5-8H2,(H,28,29)
InChIKey
UZMFIWOHBVVVQV-UHFFFAOYSA-N
Compound name
6,8-difluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

403.11438 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.12166 195.6
[M+Na]+ 426.10360 204.6
[M-H]- 402.10710 196.0
[M+NH4]+ 421.14820 201.6
[M+K]+ 442.07754 196.0
[M+H-H2O]+ 386.11164 181.7
[M+HCOO]- 448.11258 203.8
[M+CH3COO]- 462.12823 202.2
[M+Na-2H]- 424.08905 193.9
[M]+ 403.11383 188.4
[M]- 403.11493 188.4
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