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]+ 360.116496 183.9
[M+Na]+ 382.098438 193.5
[M-H]- 358.101944 192.2
[M+NH4]+ 377.143043 193.8
[M+K]+ 398.072378 184.6
[M+H-H2O]+ 342.106480 173.5
[M+HCOO]- 404.107421 199.6
[M+CH3COO]- 418.123071 193.8
[M+Na-2H]- 380.083886 184.8
[M]+ 359.10867142 184.7
[M]- 359.10976858 184.7
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.