CID 496950

2-(3-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-5-methyl-3,4-dihydro-1,2,4-triazole

Structural Information

Molecular Formula
C16H15Cl2N3S
SMILES
CC1=NC(N(N1)C2=CC(=CC=C2)Cl)SCC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H15Cl2N3S/c1-11-19-16(22-10-12-4-2-5-13(17)8-12)21(20-11)15-7-3-6-14(18)9-15/h2-9,16H,10H2,1H3,(H,19,20)
InChIKey
WQNSSNXLFDBLQG-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-dihydro-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.03638 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.04366 176.9
[M+Na]+ 374.02560 187.7
[M-H]- 350.02910 181.3
[M+NH4]+ 369.07020 189.4
[M+K]+ 389.99954 178.8
[M+H-H2O]+ 334.03364 168.5
[M+HCOO]- 396.03458 181.2
[M+CH3COO]- 410.05023 186.7
[M+Na-2H]- 372.01105 174.9
[M]+ 351.03583 180.0
[M]- 351.03693 180.0
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.