CID 1888633

476483-79-1

Structural Information

Molecular Formula
C20H13Cl3N4S
SMILES
C1=CC(=C(C(=C1)Cl)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4)Cl
InChI
InChI=1S/C20H13Cl3N4S/c21-14-4-6-15(7-5-14)27-19(13-8-10-24-11-9-13)25-26-20(27)28-12-16-17(22)2-1-3-18(16)23/h1-11H,12H2
InChIKey
WJWPEXDTIHTKOQ-UHFFFAOYSA-N
Compound name
4-[4-(4-chlorophenyl)-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

445.99265 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.99993 196.9
[M+Na]+ 468.98187 208.9
[M-H]- 444.98537 203.0
[M+NH4]+ 464.02647 204.6
[M+K]+ 484.95581 199.4
[M+H-H2O]+ 428.98991 185.6
[M+HCOO]- 490.99085 196.9
[M+CH3COO]- 505.00650 205.1
[M+Na-2H]- 466.96732 194.5
[M]+ 445.99210 202.7
[M]- 445.99320 202.7
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.