CID 1256243

S-triazole-2-thiol, 5-(4-biphenylyloxymethyl)-1-phenyl-

Structural Information

Molecular Formula
C21H17N3OS
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)OCC3=NNC(=S)N3C4=CC=CC=C4
InChI
InChI=1S/C21H17N3OS/c26-21-23-22-20(24(21)18-9-5-2-6-10-18)15-25-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14H,15H2,(H,23,26)
InChIKey
YMTCAUNMUYRNKD-UHFFFAOYSA-N
Compound name
4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.10922 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11650 183.3
[M+Na]+ 382.09844 200.8
[M+NH4]+ 377.14304 191.5
[M+K]+ 398.07238 190.9
[M-H]- 358.10194 190.6
[M+Na-2H]- 380.08389 195.6
[M]+ 359.10867 188.6
[M]- 359.10977 188.6
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.