CID 496952

5-methyl-3-(m-tolylmethylsulfanyl)-2-phenyl-3,4-dihydro-1,2,4-triazole

Structural Information

Molecular Formula
C17H19N3S
SMILES
CC1=CC(=CC=C1)CSC2N=C(NN2C3=CC=CC=C3)C
InChI
InChI=1S/C17H19N3S/c1-13-7-6-8-15(11-13)12-21-17-18-14(2)19-20(17)16-9-4-3-5-10-16/h3-11,17H,12H2,1-2H3,(H,18,19)
InChIKey
WPNIRLQELFQXKY-UHFFFAOYSA-N
Compound name
5-methyl-3-[(3-methylphenyl)methylsulfanyl]-2-phenyl-1,3-dihydro-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.12997 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13725 169.1
[M+Na]+ 320.11919 178.1
[M-H]- 296.12269 174.1
[M+NH4]+ 315.16379 182.4
[M+K]+ 336.09313 170.9
[M+H-H2O]+ 280.12723 160.0
[M+HCOO]- 342.12817 183.1
[M+CH3COO]- 356.14382 179.6
[M+Na-2H]- 318.10464 168.6
[M]+ 297.12942 169.4
[M]- 297.13052 169.4
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.