CID 3063088

1,5-bis(4-chlorophenyl)-3-(methylthio)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C15H11Cl2N3S
SMILES
CSC1=NN(C(=N1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H11Cl2N3S/c1-21-15-18-14(10-2-4-11(16)5-3-10)20(19-15)13-8-6-12(17)7-9-13/h2-9H,1H3
InChIKey
MSDUUOVVVOVKAY-UHFFFAOYSA-N
Compound name
1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

335.00507 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.01235 171.9
[M+Na]+ 357.99429 184.6
[M-H]- 333.99779 178.2
[M+NH4]+ 353.03889 185.8
[M+K]+ 373.96823 176.5
[M+H-H2O]+ 318.00233 163.3
[M+HCOO]- 380.00327 179.3
[M+CH3COO]- 394.01892 183.3
[M+Na-2H]- 355.97974 171.5
[M]+ 335.00452 177.8
[M]- 335.00562 177.8
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

patents stripe