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 188.8
[M+Na]+ 396.11410 198.9
[M-H]- 372.11760 197.3
[M+NH4]+ 391.15870 198.5
[M+K]+ 412.08804 189.7
[M+H-H2O]+ 356.12214 178.5
[M+HCOO]- 418.12308 204.1
[M+CH3COO]- 432.13873 198.6
[M+Na-2H]- 394.09955 188.4
[M]+ 373.12433 190.4
[M]- 373.12543 190.4
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.