CID 496953

1h-1,2,4-triazole, 5-[[(3-chlorophenyl)methyl]thio]-4,5-dihydro-3-methyl-1-phenyl-

Structural Information

Molecular Formula
C16H16ClN3S
SMILES
CC1=NC(N(N1)C2=CC=CC=C2)SCC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H16ClN3S/c1-12-18-16(20(19-12)15-8-3-2-4-9-15)21-11-13-6-5-7-14(17)10-13/h2-10,16H,11H2,1H3,(H,18,19)
InChIKey
GTFRYYDKDYYTOJ-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenyl)methylsulfanyl]-5-methyl-2-phenyl-1,3-dihydro-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.07535 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.08263 171.1
[M+Na]+ 340.06457 181.0
[M-H]- 316.06807 175.9
[M+NH4]+ 335.10917 184.3
[M+K]+ 356.03851 172.7
[M+H-H2O]+ 300.07261 162.3
[M+HCOO]- 362.07355 180.6
[M+CH3COO]- 376.08920 181.5
[M+Na-2H]- 338.05002 170.5
[M]+ 317.07480 172.8
[M]- 317.07590 172.8
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

No patent data available for this compound.