CID 1886009

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

Structural Information

Molecular Formula
C20H14BrClN4S
SMILES
C1=CC=C(C(=C1)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4)Cl
InChI
InChI=1S/C20H14BrClN4S/c21-16-7-9-17(10-8-16)26-19(14-5-3-11-23-12-14)24-25-20(26)27-13-15-4-1-2-6-18(15)22/h1-12H,13H2
InChIKey
YJZRSPPCJUJVRR-UHFFFAOYSA-N
Compound name
3-[4-(4-bromophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.9811 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.98838 189.5
[M+Na]+ 478.97032 198.7
[M+NH4]+ 474.01492 194.6
[M+K]+ 494.94426 194.4
[M-H]- 454.97382 194.8
[M+Na-2H]- 476.95577 198.0
[M]+ 455.98055 192.2
[M]- 455.98165 192.2
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.