CID 3747092

5-[(4-tert-butylphenoxy)methyl]-4-(2-methylphenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C20H23N3OS
SMILES
CC1=CC=CC=C1N2C(=NNC2=S)COC3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C20H23N3OS/c1-14-7-5-6-8-17(14)23-18(21-22-19(23)25)13-24-16-11-9-15(10-12-16)20(2,3)4/h5-12H,13H2,1-4H3,(H,22,25)
InChIKey
HNFBXQSVJFFEPU-UHFFFAOYSA-N
Compound name
3-[(4-tert-butylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1562 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.16348 187.0
[M+Na]+ 376.14542 201.6
[M+NH4]+ 371.19002 193.9
[M+K]+ 392.11936 193.7
[M-H]- 352.14892 190.9
[M+Na-2H]- 374.13087 195.0
[M]+ 353.15565 190.8
[M]- 353.15675 190.8
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.