CID 464881

164662-47-9

Structural Information

Molecular Formula
C22H21F2N3O3
SMILES
CC1CN(CC(N1)C)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=CC=C4F)F
InChI
InChI=1S/C22H21F2N3O3/c1-12-9-26(10-13(2)25-12)20-8-19-14(7-17(20)24)21(28)15(22(29)30)11-27(19)18-6-4-3-5-16(18)23/h3-8,11-13,25H,9-10H2,1-2H3,(H,29,30)
InChIKey
BDFSBGNUJYQYMD-UHFFFAOYSA-N
Compound name
7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(2-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.1551 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.16238 202.0
[M+Na]+ 436.14432 210.8
[M-H]- 412.14782 203.7
[M+NH4]+ 431.18892 207.9
[M+K]+ 452.11826 202.5
[M+H-H2O]+ 396.15236 188.9
[M+HCOO]- 458.15330 210.4
[M+CH3COO]- 472.16895 208.6
[M+Na-2H]- 434.12977 199.0
[M]+ 413.15455 196.8
[M]- 413.15565 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.