CID 937238

575461-53-9

Structural Information

Molecular Formula
C17H15ClN4S
SMILES
C=CCN1C(=NN=C1SCC2=CC=CC=C2Cl)C3=CC=CC=N3
InChI
InChI=1S/C17H15ClN4S/c1-2-11-22-16(15-9-5-6-10-19-15)20-21-17(22)23-12-13-7-3-4-8-14(13)18/h2-10H,1,11-12H2
InChIKey
FZOXMUGXADRFAX-UHFFFAOYSA-N
Compound name
2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-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

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.077876 177.9
[M+Na]+ 365.059818 189.1
[M-H]- 341.063324 182.9
[M+NH4]+ 360.104423 189.3
[M+K]+ 381.033758 180.4
[M+H-H2O]+ 325.067860 167.7
[M+HCOO]- 387.068801 188.7
[M+CH3COO]- 401.084451 188.2
[M+Na-2H]- 363.045266 177.9
[M]+ 342.07005142 182.7
[M]- 342.07114858 182.7
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.