CID 3052500

S-triazole-2-thiol, 5-(4-biphenoxymethyl)-1-(m-tolyl)-

Structural Information

Molecular Formula
C22H19N3OS
SMILES
CC1=CC(=CC=C1)N2C(=NNC2=S)COC3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H19N3OS/c1-16-6-5-9-19(14-16)25-21(23-24-22(25)27)15-26-20-12-10-18(11-13-20)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,27)
InChIKey
JWXBQBITMUTSJY-UHFFFAOYSA-N
Compound name
4-(3-methylphenyl)-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

373.12488 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.13216 188.4
[M+Na]+ 396.11410 206.0
[M+NH4]+ 391.15870 196.4
[M+K]+ 412.08804 196.0
[M-H]- 372.11760 195.7
[M+Na-2H]- 394.09955 200.1
[M]+ 373.12433 193.7
[M]- 373.12543 193.7
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.