CID 501680

4-pyridyl 3,6,7-triphenyl(1,2,4-triazolo[3,4-b]1,3,4-thiadiazin-5-yl) ketone

Structural Information

Molecular Formula
C28H19N5OS
SMILES
C1=CC=C(C=C1)C2=C(SC3=NN=C(N3N2C(=O)C4=CC=NC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C28H19N5OS/c34-27(23-16-18-29-19-17-23)32-24(20-10-4-1-5-11-20)25(21-12-6-2-7-13-21)35-28-31-30-26(33(28)32)22-14-8-3-9-15-22/h1-19H
InChIKey
FESZHGYQIKKRRD-UHFFFAOYSA-N
Compound name
pyridin-4-yl-(3,6,7-triphenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.13104 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.13832 212.8
[M+Na]+ 496.12026 221.4
[M-H]- 472.12376 222.7
[M+NH4]+ 491.16486 215.8
[M+K]+ 512.09420 211.1
[M+H-H2O]+ 456.12830 199.2
[M+HCOO]- 518.12924 222.9
[M+CH3COO]- 532.14489 219.4
[M+Na-2H]- 494.10571 213.1
[M]+ 473.13049 212.5
[M]- 473.13159 212.5
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.