CID 501688

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

Structural Information

Molecular Formula
C29H22N6O2S
SMILES
C1=CC=C(C=C1)C2=C(SC3=NN=C(N3N2C(=O)C4=CC=NC=C4)COC5=CC=C(C=C5)N)C6=CC=CC=C6
InChI
InChI=1S/C29H22N6O2S/c30-23-11-13-24(14-12-23)37-19-25-32-33-29-34(25)35(28(36)22-15-17-31-18-16-22)26(20-7-3-1-4-8-20)27(38-29)21-9-5-2-6-10-21/h1-18H,19,30H2
InChIKey
CFCDQKFILKVJNK-UHFFFAOYSA-N
Compound name
[3-[(4-aminophenoxy)methyl]-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

518.15247 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.15975 220.5
[M+Na]+ 541.14169 228.2
[M-H]- 517.14519 230.3
[M+NH4]+ 536.18629 221.3
[M+K]+ 557.11563 218.4
[M+H-H2O]+ 501.14973 207.1
[M+HCOO]- 563.15067 231.0
[M+CH3COO]- 577.16632 226.3
[M+Na-2H]- 539.12714 220.8
[M]+ 518.15192 221.0
[M]- 518.15302 221.0
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.