CID 501684

[3-(4-aminophenyl)-6,7-diphenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(4-pyridyl)methanone

Structural Information

Molecular Formula
C28H20N6OS
SMILES
C1=CC=C(C=C1)C2=C(SC3=NN=C(N3N2C(=O)C4=CC=NC=C4)C5=CC=C(C=C5)N)C6=CC=CC=C6
InChI
InChI=1S/C28H20N6OS/c29-23-13-11-21(12-14-23)26-31-32-28-34(26)33(27(35)22-15-17-30-18-16-22)24(19-7-3-1-4-8-19)25(36-28)20-9-5-2-6-10-20/h1-18H,29H2
InChIKey
RCYMDSKIOPVMHY-UHFFFAOYSA-N
Compound name
[3-(4-aminophenyl)-6,7-diphenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-pyridin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.14194 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.14922 214.8
[M+Na]+ 511.13116 223.4
[M-H]- 487.13466 224.7
[M+NH4]+ 506.17576 217.0
[M+K]+ 527.10510 212.9
[M+H-H2O]+ 471.13920 201.7
[M+HCOO]- 533.14014 225.5
[M+CH3COO]- 547.15579 221.2
[M+Na-2H]- 509.11661 215.2
[M]+ 488.14139 213.8
[M]- 488.14249 213.8
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.