CID 501682

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

Structural Information

Molecular Formula
C28H18ClN5OS
SMILES
C1=CC=C(C=C1)C2=C(SC3=NN=C(N3N2C(=O)C4=CC=NC=C4)C5=CC=C(C=C5)Cl)C6=CC=CC=C6
InChI
InChI=1S/C28H18ClN5OS/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
InChIKey
JRSOPRHFDALWLI-UHFFFAOYSA-N
Compound name
[3-(4-chlorophenyl)-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

507.09207 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.09935 218.8
[M+Na]+ 530.08129 228.7
[M-H]- 506.08479 228.8
[M+NH4]+ 525.12589 221.6
[M+K]+ 546.05523 218.0
[M+H-H2O]+ 490.08933 205.1
[M+HCOO]- 552.09027 224.4
[M+CH3COO]- 566.10592 225.3
[M+Na-2H]- 528.06674 218.0
[M]+ 507.09152 221.3
[M]- 507.09262 221.3
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.