CID 496954

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

Structural Information

Molecular Formula
C18H21N3S
SMILES
CCC1=NC(N(N1)C2=CC=CC=C2)SCC3=CC=CC(=C3)C
InChI
InChI=1S/C18H21N3S/c1-3-17-19-18(21(20-17)16-10-5-4-6-11-16)22-13-15-9-7-8-14(2)12-15/h4-12,18H,3,13H2,1-2H3,(H,19,20)
InChIKey
XXOVAMKTUDQFCP-UHFFFAOYSA-N
Compound name
5-ethyl-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

311.14563 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15291 173.3
[M+Na]+ 334.13485 181.8
[M-H]- 310.13835 178.1
[M+NH4]+ 329.17945 186.0
[M+K]+ 350.10879 174.4
[M+H-H2O]+ 294.14289 164.0
[M+HCOO]- 356.14383 187.0
[M+CH3COO]- 370.15948 183.4
[M+Na-2H]- 332.12030 172.3
[M]+ 311.14508 173.9
[M]- 311.14618 173.9
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.