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 190.8
[M+Na]+ 416.05947 201.7
[M-H]- 392.06297 199.1
[M+NH4]+ 411.10407 200.4
[M+K]+ 432.03341 191.7
[M+H-H2O]+ 376.06751 180.6
[M+HCOO]- 438.06845 201.7
[M+CH3COO]- 452.08410 200.5
[M+Na-2H]- 414.04492 190.3
[M]+ 393.06970 194.1
[M]- 393.07080 194.1
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.