CID 3052503

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

Structural Information

Molecular Formula
C22H19N3O2S
SMILES
COC1=CC=C(C=C1)N2C(=NNC2=S)COC3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H19N3O2S/c1-26-19-13-9-18(10-14-19)25-21(23-24-22(25)28)15-27-20-11-7-17(8-12-20)16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,24,28)
InChIKey
XBNFFJTVZJGWLM-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-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

389.1198 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.12708 192.0
[M+Na]+ 412.10902 201.7
[M-H]- 388.11252 200.5
[M+NH4]+ 407.15362 200.9
[M+K]+ 428.08296 193.2
[M+H-H2O]+ 372.11706 181.4
[M+HCOO]- 434.11800 207.5
[M+CH3COO]- 448.13365 201.6
[M+Na-2H]- 410.09447 191.8
[M]+ 389.11925 194.9
[M]- 389.12035 194.9
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.