CID 475918

Chembl106279

Structural Information

Molecular Formula
C19H20F3N3O4
SMILES
CN1CCN(CC1)C2=C(C=C3C(=C2OC(F)F)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C19H20F3N3O4/c1-23-4-6-24(7-5-23)15-13(20)8-11-14(17(15)29-19(21)22)25(10-2-3-10)9-12(16(11)26)18(27)28/h8-10,19H,2-7H2,1H3,(H,27,28)
InChIKey
QGGPELITJPDRAG-UHFFFAOYSA-N
Compound name
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.1406 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.14788 198.2
[M+Na]+ 434.12982 207.8
[M-H]- 410.13332 199.8
[M+NH4]+ 429.17442 200.4
[M+K]+ 450.10376 200.1
[M+H-H2O]+ 394.13786 185.6
[M+HCOO]- 456.13880 206.9
[M+CH3COO]- 470.15445 226.7
[M+Na-2H]- 432.11527 194.2
[M]+ 411.14005 196.8
[M]- 411.14115 196.8
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.