CID 1888721

678190-60-8

Structural Information

Molecular Formula
C20H14BrClN4S
SMILES
C1=CC(=CC(=C1)Cl)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C20H14BrClN4S/c21-16-6-8-18(9-7-16)26-19(15-4-2-10-23-12-15)24-25-20(26)27-13-14-3-1-5-17(22)11-14/h1-12H,13H2
InChIKey
KBBPLZXJVFFLSA-UHFFFAOYSA-N
Compound name
3-[4-(4-bromophenyl)-5-[(3-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 184.9
[M+Na]+ 478.97032 199.6
[M-H]- 454.97382 195.8
[M+NH4]+ 474.01492 196.2
[M+K]+ 494.94426 184.0
[M+H-H2O]+ 438.97836 182.4
[M+HCOO]- 500.97930 194.7
[M+CH3COO]- 514.99495 197.2
[M+Na-2H]- 476.95577 187.7
[M]+ 455.98055 208.0
[M]- 455.98165 208.0
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.