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]+ 343.07788 177.5
[M+Na]+ 365.05982 188.3
[M-H]- 341.06332 182.7
[M+NH4]+ 360.10442 188.9
[M+K]+ 381.03376 180.1
[M+H-H2O]+ 325.06786 167.5
[M+HCOO]- 387.06880 187.3
[M+CH3COO]- 401.08445 187.8
[M+Na-2H]- 363.04527 176.6
[M]+ 342.07005 181.9
[M]- 342.07115 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.