CID 501686

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

Structural Information

Molecular Formula
C29H21N5O2S
SMILES
C1=CC=C(C=C1)C2=C(SC3=NN=C(N3N2C(=O)C4=CC=NC=C4)COC5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C29H21N5O2S/c35-28(23-16-18-30-19-17-23)34-26(21-10-4-1-5-11-21)27(22-12-6-2-7-13-22)37-29-32-31-25(33(29)34)20-36-24-14-8-3-9-15-24/h1-19H,20H2
InChIKey
IJMSRDRGKFQMLL-UHFFFAOYSA-N
Compound name
[3-(phenoxymethyl)-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

503.1416 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.14888 218.8
[M+Na]+ 526.13082 226.5
[M-H]- 502.13432 228.6
[M+NH4]+ 521.17542 220.4
[M+K]+ 542.10476 217.0
[M+H-H2O]+ 486.13886 205.0
[M+HCOO]- 548.13980 228.8
[M+CH3COO]- 562.15545 224.9
[M+Na-2H]- 524.11627 219.0
[M]+ 503.14105 219.9
[M]- 503.14215 219.9
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.