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]+ 343.07788 177.9
[M+Na]+ 365.05982 189.1
[M-H]- 341.06332 182.9
[M+NH4]+ 360.10442 189.3
[M+K]+ 381.03376 180.4
[M+H-H2O]+ 325.06786 167.7
[M+HCOO]- 387.06880 188.7
[M+CH3COO]- 401.08445 188.2
[M+Na-2H]- 363.04527 177.9
[M]+ 342.07005 182.7
[M]- 342.07115 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.