CID 3006063

2-hydroxy-n-[(2-hydroxyphenyl)-(5-phenyl-2-thioxo-3h-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)methyl]benzamide

Structural Information

Molecular Formula
C29H21N5O3S
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C(C4=CC=CC=C4O)NC(=O)C5=CC=CC=C5O)C6=NC(=S)NN26
InChI
InChI=1S/C29H21N5O3S/c35-23-12-6-4-10-19(23)25(31-28(37)20-11-5-7-13-24(20)36)18-14-15-22-21(16-18)27-32-29(38)33-34(27)26(30-22)17-8-2-1-3-9-17/h1-16,25,35-36H,(H,31,37)(H,33,38)
InChIKey
FXZBMOUBCCNCDT-UHFFFAOYSA-N
Compound name
2-hydroxy-N-[(2-hydroxyphenyl)-(5-phenyl-2-sulfanylidene-3H-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.13654 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.14382 217.6
[M+Na]+ 542.12576 225.8
[M-H]- 518.12926 224.4
[M+NH4]+ 537.17036 219.5
[M+K]+ 558.09970 215.9
[M+H-H2O]+ 502.13380 207.1
[M+HCOO]- 564.13474 226.2
[M+CH3COO]- 578.15039 223.3
[M+Na-2H]- 540.11121 219.6
[M]+ 519.13599 218.7
[M]- 519.13709 218.7
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.