CID 3052507

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

Structural Information

Molecular Formula
C23H21N3O2S
SMILES
CCOC1=CC=CC=C1N2C(=NNC2=S)COC3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C23H21N3O2S/c1-2-27-21-11-7-6-10-20(21)26-22(24-25-23(26)29)16-28-19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3,(H,25,29)
InChIKey
WHCLXBPILQQBSY-UHFFFAOYSA-N
Compound name
4-(2-ethoxyphenyl)-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

403.13544 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.14272 196.1
[M+Na]+ 426.12466 205.3
[M-H]- 402.12816 204.4
[M+NH4]+ 421.16926 204.4
[M+K]+ 442.09860 196.6
[M+H-H2O]+ 386.13270 185.3
[M+HCOO]- 448.13364 211.2
[M+CH3COO]- 462.14929 205.2
[M+Na-2H]- 424.11011 195.4
[M]+ 403.13489 199.3
[M]- 403.13599 199.3
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.