CID 3067431

81518-29-8

Structural Information

Molecular Formula
C15H12ClN3S
SMILES
CSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3Cl
InChI
InChI=1S/C15H12ClN3S/c1-20-15-18-17-14(12-9-5-6-10-13(12)16)19(15)11-7-3-2-4-8-11/h2-10H,1H3
InChIKey
CRFOHGWATXSNIY-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-5-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

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05132 165.9
[M+Na]+ 324.03326 177.8
[M-H]- 300.03676 172.7
[M+NH4]+ 319.07786 180.6
[M+K]+ 340.00720 170.4
[M+H-H2O]+ 284.04130 157.0
[M+HCOO]- 346.04224 178.6
[M+CH3COO]- 360.05789 177.9
[M+Na-2H]- 322.01871 167.0
[M]+ 301.04349 170.5
[M]- 301.04459 170.5
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.