CID 484854

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

Structural Information

Molecular Formula
C31H30N6O3
SMILES
CCC1=CC=CC=C1N2CCN(CC2)C3=CC4=C(C=C3)C(=O)C(=CN4C5=CC=C(C=C5)CN6C=NC=N6)C(=O)O
InChI
InChI=1S/C31H30N6O3/c1-2-23-5-3-4-6-28(23)35-15-13-34(14-16-35)25-11-12-26-29(17-25)37(19-27(30(26)38)31(39)40)24-9-7-22(8-10-24)18-36-21-32-20-33-36/h3-12,17,19-21H,2,13-16,18H2,1H3,(H,39,40)
InChIKey
ZAOWIONBKFSIOF-UHFFFAOYSA-N
Compound name
7-[4-(2-ethylphenyl)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

534.2379 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.24518 232.9
[M+Na]+ 557.22712 239.1
[M-H]- 533.23062 240.3
[M+NH4]+ 552.27172 230.3
[M+K]+ 573.20106 229.0
[M+H-H2O]+ 517.23516 216.6
[M+HCOO]- 579.23610 241.6
[M+CH3COO]- 593.25175 236.7
[M+Na-2H]- 555.21257 229.9
[M]+ 534.23735 231.3
[M]- 534.23845 231.3
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.