CID 3052509

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

Structural Information

Molecular Formula
C23H21N3OS
SMILES
CC1=CC(=C(C=C1)N2C(=NNC2=S)COC3=CC=C(C=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C23H21N3OS/c1-16-8-13-21(17(2)14-16)26-22(24-25-23(26)28)15-27-20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,28)
InChIKey
BDJUSHWQEUAFNE-UHFFFAOYSA-N
Compound name
4-(2,4-dimethylphenyl)-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

387.14053 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.14781 193.7
[M+Na]+ 410.12975 204.0
[M-H]- 386.13325 202.3
[M+NH4]+ 405.17435 203.0
[M+K]+ 426.10369 194.7
[M+H-H2O]+ 370.13779 183.3
[M+HCOO]- 432.13873 208.6
[M+CH3COO]- 446.15438 203.3
[M+Na-2H]- 408.11520 192.0
[M]+ 387.13998 196.0
[M]- 387.14108 196.0
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.