CID 3052504

S-triazole-2-thiol, 5-(4-biphenoxymethyl)-1-(p-chlorophenyl)-

Structural Information

Molecular Formula
C21H16ClN3OS
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)OCC3=NNC(=S)N3C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H16ClN3OS/c22-17-8-10-18(11-9-17)25-20(23-24-21(25)27)14-26-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-13H,14H2,(H,24,27)
InChIKey
BWWGMMLRODKIDI-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.07025 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.07753 191.4
[M+Na]+ 416.05947 210.0
[M+NH4]+ 411.10407 199.8
[M+K]+ 432.03341 199.3
[M-H]- 392.06297 198.8
[M+Na-2H]- 414.04492 203.3
[M]+ 393.06970 197.2
[M]- 393.07080 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.