CID 484848

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

Structural Information

Molecular Formula
C29H24F2N6O3
SMILES
C1CN(CCN1C2=CC3=C(C=C2)C(=O)C(=CN3C4=CC=C(C=C4)CN5C=NC=N5)C(=O)O)C6=C(C=C(C=C6)F)F
InChI
InChI=1S/C29H24F2N6O3/c30-20-3-8-26(25(31)13-20)35-11-9-34(10-12-35)22-6-7-23-27(14-22)37(16-24(28(23)38)29(39)40)21-4-1-19(2-5-21)15-36-18-32-17-33-36/h1-8,13-14,16-18H,9-12,15H2,(H,39,40)
InChIKey
CBEXBDUZGYIBTA-UHFFFAOYSA-N
Compound name
7-[4-(2,4-difluorophenyl)piperazin-1-yl]-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

542.1878 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.19508 232.7
[M+Na]+ 565.17702 241.0
[M-H]- 541.18052 238.4
[M+NH4]+ 560.22162 230.2
[M+K]+ 581.15096 230.0
[M+H-H2O]+ 525.18506 215.2
[M+HCOO]- 587.18600 240.1
[M+CH3COO]- 601.20165 236.6
[M+Na-2H]- 563.16247 228.8
[M]+ 542.18725 229.6
[M]- 542.18835 229.6
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.