CID 484868

7-[4-(2,4-difluorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C29H23F3N6O3
SMILES
C1CN(CCN1C2=C(C=C(C=C2)F)F)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6C=NC=N6)F
InChI
InChI=1S/C29H23F3N6O3/c30-19-3-6-25(23(31)11-19)35-7-9-36(10-8-35)27-13-26-21(12-24(27)32)28(39)22(29(40)41)15-38(26)20-4-1-18(2-5-20)14-37-17-33-16-34-37/h1-6,11-13,15-17H,7-10,14H2,(H,40,41)
InChIKey
LUGJBJGZSKECOZ-UHFFFAOYSA-N
Compound name
7-[4-(2,4-difluorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.17834 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.18562 237.4
[M+Na]+ 583.16756 246.7
[M-H]- 559.17106 242.1
[M+NH4]+ 578.21216 234.4
[M+K]+ 599.14150 235.1
[M+H-H2O]+ 543.17560 219.2
[M+HCOO]- 605.17654 243.7
[M+CH3COO]- 619.19219 240.9
[M+Na-2H]- 581.15301 232.0
[M]+ 560.17779 233.9
[M]- 560.17889 233.9
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

No patent data available for this compound.