CID 3126445

3-((4-bromobenzyl)thio)-5,6-diphenyl-1,2,4-triazine

Structural Information

Molecular Formula
C22H16BrN3S
SMILES
C1=CC=C(C=C1)C2=C(N=NC(=N2)SCC3=CC=C(C=C3)Br)C4=CC=CC=C4
InChI
InChI=1S/C22H16BrN3S/c23-19-13-11-16(12-14-19)15-27-22-24-20(17-7-3-1-4-8-17)21(25-26-22)18-9-5-2-6-10-18/h1-14H,15H2
InChIKey
UYPSQBGMTFASIE-UHFFFAOYSA-N
Compound name
3-[(4-bromophenyl)methylsulfanyl]-5,6-diphenyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.02484 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.03212 183.8
[M+Na]+ 456.01406 195.6
[M-H]- 432.01756 194.7
[M+NH4]+ 451.05866 193.9
[M+K]+ 471.98800 180.4
[M+H-H2O]+ 416.02210 180.5
[M+HCOO]- 478.02304 197.5
[M+CH3COO]- 492.03869 195.3
[M+Na-2H]- 453.99951 189.6
[M]+ 433.02429 203.4
[M]- 433.02539 203.4
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.