CID 496959

3-[(3-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

Structural Information

Molecular Formula
C15H12ClN3S
SMILES
C1=CC=C(C=C1)N2C=NN=C2SCC3=CC(=CC=C3)Cl
InChI
InChI=1S/C15H12ClN3S/c16-13-6-4-5-12(9-13)10-20-15-18-17-11-19(15)14-7-2-1-3-8-14/h1-9,11H,10H2
InChIKey
NBZOPYLVINNVSO-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.04404 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05132 165.4
[M+Na]+ 324.03326 176.4
[M-H]- 300.03676 171.7
[M+NH4]+ 319.07786 179.7
[M+K]+ 340.00720 169.0
[M+H-H2O]+ 284.04130 156.2
[M+HCOO]- 346.04224 178.1
[M+CH3COO]- 360.05789 177.1
[M+Na-2H]- 322.01871 167.3
[M]+ 301.04349 169.5
[M]- 301.04459 169.5
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.