CID 1603155

477329-50-3

Structural Information

Molecular Formula
C20H13BrCl2N4S
SMILES
C1=CC(=C(C(=C1)Cl)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4)Cl
InChI
InChI=1S/C20H13BrCl2N4S/c21-14-6-8-15(9-7-14)27-19(13-3-2-10-24-11-13)25-26-20(27)28-12-16-17(22)4-1-5-18(16)23/h1-11H,12H2
InChIKey
FWGOTUQGZVXNJY-UHFFFAOYSA-N
Compound name
3-[4-(4-bromophenyl)-5-[(2,6-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 188.5
[M+Na]+ 512.93136 204.1
[M-H]- 488.93486 198.8
[M+NH4]+ 507.97596 199.2
[M+K]+ 528.90530 188.1
[M+H-H2O]+ 472.93940 185.9
[M+HCOO]- 534.94034 193.3
[M+CH3COO]- 548.95599 200.3
[M+Na-2H]- 510.91681 190.0
[M]+ 489.94159 212.6
[M]- 489.94269 212.6
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.