CID 483151

Schembl9870932

Structural Information

Molecular Formula
C21H18F3N3O3
SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
InChI
InChI=1S/C21H18F3N3O3/c1-11-9-26(7-6-25-11)19-16(23)8-14-18(17(19)24)27(10-15(20(14)28)21(29)30)13-4-2-12(22)3-5-13/h2-5,8,10-11,25H,6-7,9H2,1H3,(H,29,30)
InChIKey
FYOMLQAJACPOHQ-UHFFFAOYSA-N
Compound name
6,8-difluoro-1-(4-fluorophenyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

417.13004 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13732 200.9
[M+Na]+ 440.11926 210.3
[M-H]- 416.12276 201.5
[M+NH4]+ 435.16386 206.6
[M+K]+ 456.09320 201.6
[M+H-H2O]+ 400.12730 187.1
[M+HCOO]- 462.12824 208.7
[M+CH3COO]- 476.14389 207.3
[M+Na-2H]- 438.10471 197.9
[M]+ 417.12949 194.4
[M]- 417.13059 194.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe