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 183.9
[M+Na]+ 382.09844 193.5
[M-H]- 358.10194 192.2
[M+NH4]+ 377.14304 193.8
[M+K]+ 398.07238 184.6
[M+H-H2O]+ 342.10648 173.5
[M+HCOO]- 404.10742 199.6
[M+CH3COO]- 418.12307 193.8
[M+Na-2H]- 380.08389 184.8
[M]+ 359.10867 184.7
[M]- 359.10977 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.