CID 1419507

3-(4-(4-bromophenyl)-5-((3-methoxybenzyl)thio)-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C21H17BrN4OS
SMILES
COC1=CC=CC(=C1)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C21H17BrN4OS/c1-27-19-6-2-4-15(12-19)14-28-21-25-24-20(16-5-3-11-23-13-16)26(21)18-9-7-17(22)8-10-18/h2-13H,14H2,1H3
InChIKey
JJYDEDZLMOLEMZ-UHFFFAOYSA-N
Compound name
3-[4-(4-bromophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.03064 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.03792 187.6
[M+Na]+ 475.01986 200.8
[M-H]- 451.02336 198.5
[M+NH4]+ 470.06446 198.0
[M+K]+ 490.99380 186.7
[M+H-H2O]+ 435.02790 184.7
[M+HCOO]- 497.02884 201.7
[M+CH3COO]- 511.04449 199.5
[M+Na-2H]- 473.00531 190.3
[M]+ 452.03009 210.2
[M]- 452.03119 210.2
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.