CID 2060924

676579-34-3

Structural Information

Molecular Formula
C17H15ClN4S
SMILES
CC(=C)CSC1=NN=C(N1C2=CC=C(C=C2)Cl)C3=CC=NC=C3
InChI
InChI=1S/C17H15ClN4S/c1-12(2)11-23-17-21-20-16(13-7-9-19-10-8-13)22(17)15-5-3-14(18)4-6-15/h3-10H,1,11H2,2H3
InChIKey
FJFPDJZLJSOELU-UHFFFAOYSA-N
Compound name
4-[4-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.0706 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.077876 177.5
[M+Na]+ 365.059818 188.3
[M-H]- 341.063324 182.7
[M+NH4]+ 360.104423 188.9
[M+K]+ 381.033758 180.1
[M+H-H2O]+ 325.067860 167.5
[M+HCOO]- 387.068801 187.3
[M+CH3COO]- 401.084451 187.8
[M+Na-2H]- 363.045266 176.6
[M]+ 342.07005142 181.9
[M]- 342.07114858 181.9
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.