CID 484866

3-quinolinecarboxylic acid, 7-[4-(3-chlorophenyl)-1-piperazinyl]-6-fluoro-1,4-dihydro-4-oxo-1-[2-(2h-1,2,3-triazol-2-ylmethyl)phenyl]-, ethyl ester

Structural Information

Molecular Formula
C31H28ClFN6O3
SMILES
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)N3CCN(CC3)C4=CC(=CC=C4)Cl)C5=CC=CC=C5CN6N=CC=N6
InChI
InChI=1S/C31H28ClFN6O3/c1-2-42-31(41)25-20-38(27-9-4-3-6-21(27)19-39-34-10-11-35-39)28-18-29(26(33)17-24(28)30(25)40)37-14-12-36(13-15-37)23-8-5-7-22(32)16-23/h3-11,16-18,20H,2,12-15,19H2,1H3
InChIKey
LXBLQJOHUHDMCF-UHFFFAOYSA-N
Compound name
ethyl 7-[4-(3-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[2-(triazol-2-ylmethyl)phenyl]quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.1895 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.19678 242.3
[M+Na]+ 609.17872 250.6
[M-H]- 585.18222 249.5
[M+NH4]+ 604.22332 239.5
[M+K]+ 625.15266 239.9
[M+H-H2O]+ 569.18676 224.3
[M+HCOO]- 631.18770 246.8
[M+CH3COO]- 645.20335 246.0
[M+Na-2H]- 607.16417 237.8
[M]+ 586.18895 244.3
[M]- 586.19005 244.3
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.