CID 1552820

618432-38-5

Structural Information

Molecular Formula
C20H13BrCl2N4S
SMILES
C1=CC(=CC=C1N2C(=NN=C2SCC3=CC(=C(C=C3)Cl)Cl)C4=CC=NC=C4)Br
InChI
InChI=1S/C20H13BrCl2N4S/c21-15-2-4-16(5-3-15)27-19(14-7-9-24-10-8-14)25-26-20(27)28-12-13-1-6-17(22)18(23)11-13/h1-11H,12H2
InChIKey
MKEZHSXKOAXZDN-UHFFFAOYSA-N
Compound name
4-[4-(4-bromophenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.94214 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.94942 197.8
[M+Na]+ 512.93136 207.7
[M+NH4]+ 507.97596 202.9
[M+K]+ 528.90530 202.6
[M-H]- 488.93486 202.9
[M+Na-2H]- 510.91681 205.6
[M]+ 489.94159 200.8
[M]- 489.94269 200.8
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.