CID 496956

5-ethyl-1-(m-tolylmethyl)-2-phenyl-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C18H19N3S
SMILES
CCC1=NC(=S)N(N1CC2=CC=CC(=C2)C)C3=CC=CC=C3
InChI
InChI=1S/C18H19N3S/c1-3-17-19-18(22)21(16-10-5-4-6-11-16)20(17)13-15-9-7-8-14(2)12-15/h4-12H,3,13H2,1-2H3
InChIKey
MYCPHNAYFRKLPD-UHFFFAOYSA-N
Compound name
5-ethyl-1-[(3-methylphenyl)methyl]-2-phenyl-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.12997 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13725 172.7
[M+Na]+ 332.11919 183.9
[M-H]- 308.12269 179.6
[M+NH4]+ 327.16379 186.5
[M+K]+ 348.09313 176.4
[M+H-H2O]+ 292.12723 163.4
[M+HCOO]- 354.12817 189.3
[M+CH3COO]- 368.14382 184.3
[M+Na-2H]- 330.10464 172.1
[M]+ 309.12942 176.1
[M]- 309.13052 176.1
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.