CID 488263

Chembl1198512

Structural Information

Molecular Formula
C18H20F3N3O3
SMILES
CC(CF)(CF)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
InChI
InChI=1S/C18H20F3N3O3/c1-18(9-19,10-20)24-8-12(17(26)27)16(25)11-6-13(21)15(7-14(11)24)23-4-2-22-3-5-23/h6-8,22H,2-5,9-10H2,1H3,(H,26,27)
InChIKey
CCRHELVAPBNDGQ-UHFFFAOYSA-N
Compound name
1-(1,3-difluoro-2-methylpropan-2-yl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.1457 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15298 190.9
[M+Na]+ 406.13492 198.1
[M-H]- 382.13842 187.5
[M+NH4]+ 401.17952 197.9
[M+K]+ 422.10886 191.1
[M+H-H2O]+ 366.14296 178.8
[M+HCOO]- 428.14390 197.0
[M+CH3COO]- 442.15955 216.3
[M+Na-2H]- 404.12037 190.4
[M]+ 383.14515 184.1
[M]- 383.14625 184.1
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.