CID 484852

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

Structural Information

Molecular Formula
C30H28N6O3S
SMILES
CSC1=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/C30H28N6O3S/c1-40-28-5-3-2-4-26(28)34-14-12-33(13-15-34)23-10-11-24-27(16-23)36(18-25(29(24)37)30(38)39)22-8-6-21(7-9-22)17-35-20-31-19-32-35/h2-11,16,18-20H,12-15,17H2,1H3,(H,38,39)
InChIKey
YFSZRGYTFOJFGG-UHFFFAOYSA-N
Compound name
7-[4-(2-methylsulfanylphenyl)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

552.19434 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.20162 232.0
[M+Na]+ 575.18356 239.9
[M-H]- 551.18706 239.9
[M+NH4]+ 570.22816 230.1
[M+K]+ 591.15750 229.6
[M+H-H2O]+ 535.19160 218.4
[M+HCOO]- 597.19254 237.7
[M+CH3COO]- 611.20819 236.3
[M+Na-2H]- 573.16901 228.6
[M]+ 552.19379 233.0
[M]- 552.19489 233.0
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.