CID 937351

3-(3-chlorophenyl)-5-((2-methylbenzyl)thio)-4h-1,2,4-triazol-4-amine

Structural Information

Molecular Formula
C16H15ClN4S
SMILES
CC1=CC=CC=C1CSC2=NN=C(N2N)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H15ClN4S/c1-11-5-2-3-6-13(11)10-22-16-20-19-15(21(16)18)12-7-4-8-14(17)9-12/h2-9H,10,18H2,1H3
InChIKey
PFRDISMPHJUYQV-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0706 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07788 174.7
[M+Na]+ 353.05982 186.0
[M-H]- 329.06332 181.1
[M+NH4]+ 348.10442 187.9
[M+K]+ 369.03376 177.8
[M+H-H2O]+ 313.06786 165.7
[M+HCOO]- 375.06880 187.5
[M+CH3COO]- 389.08445 185.8
[M+Na-2H]- 351.04527 174.6
[M]+ 330.07005 178.5
[M]- 330.07115 178.5
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.