CID 483150

Chembl148726

Structural Information

Molecular Formula
C21H18F3N3O3
SMILES
CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
InChI
InChI=1S/C21H18F3N3O3/c1-25-6-8-26(9-7-25)19-16(23)10-14-18(17(19)24)27(11-15(20(14)28)21(29)30)13-4-2-12(22)3-5-13/h2-5,10-11H,6-9H2,1H3,(H,29,30)
InChIKey
RQVJTIGWQWYIOE-UHFFFAOYSA-N
Compound name
6,8-difluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

417.13004 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13732 200.9
[M+Na]+ 440.11926 210.7
[M-H]- 416.12276 202.7
[M+NH4]+ 435.16386 207.2
[M+K]+ 456.09320 202.7
[M+H-H2O]+ 400.12730 186.6
[M+HCOO]- 462.12824 210.1
[M+CH3COO]- 476.14389 207.9
[M+Na-2H]- 438.10471 198.1
[M]+ 417.12949 196.0
[M]- 417.13059 196.0
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