CID 496955

3-benzylsulfanyl-5-ethyl-2-phenyl-3,4-dihydro-1,2,4-triazole

Structural Information

Molecular Formula
C17H19N3S
SMILES
CCC1=NC(N(N1)C2=CC=CC=C2)SCC3=CC=CC=C3
InChI
InChI=1S/C17H19N3S/c1-2-16-18-17(21-13-14-9-5-3-6-10-14)20(19-16)15-11-7-4-8-12-15/h3-12,17H,2,13H2,1H3,(H,18,19)
InChIKey
VTBKVWPQQVEBLM-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-5-ethyl-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

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13725 168.5
[M+Na]+ 320.11919 176.6
[M-H]- 296.12269 173.0
[M+NH4]+ 315.16379 181.5
[M+K]+ 336.09313 169.5
[M+H-H2O]+ 280.12723 159.2
[M+HCOO]- 342.12817 182.5
[M+CH3COO]- 356.14382 178.7
[M+Na-2H]- 318.10464 168.7
[M]+ 297.12942 168.3
[M]- 297.13052 168.3
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.