CID 5495601

2(1h)-quinolinone, 1-[2-(2,3-dihydro-5-phenyl-2-thioxo[1,2,4]triazolo[1,5-c]quinazolin-9-yl)ethyl]-7-hydroxy-4-methyl-

Structural Information

Molecular Formula
C27H21N5O2S
SMILES
CC1=CC(=O)N(C2=C1C=CC(=C2)O)CCC3=CC4=C(C=C3)N=C(N5C4=NC(=S)N5)C6=CC=CC=C6
InChI
InChI=1S/C27H21N5O2S/c1-16-13-24(34)31(23-15-19(33)8-9-20(16)23)12-11-17-7-10-22-21(14-17)26-29-27(35)30-32(26)25(28-22)18-5-3-2-4-6-18/h2-10,13-15,33H,11-12H2,1H3,(H,30,35)
InChIKey
IJNPRRAZJOCJQI-UHFFFAOYSA-N
Compound name
7-hydroxy-4-methyl-1-[2-(5-phenyl-2-sulfanylidene-3H-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)ethyl]quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.1416 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.14888 218.6
[M+Na]+ 502.13082 232.8
[M-H]- 478.13432 224.2
[M+NH4]+ 497.17542 223.9
[M+K]+ 518.10476 220.8
[M+H-H2O]+ 462.13886 207.7
[M+HCOO]- 524.13980 228.3
[M+CH3COO]- 538.15545 226.1
[M+Na-2H]- 500.11627 220.8
[M]+ 479.14105 224.6
[M]- 479.14215 224.6
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.