CID 5240167

2-[(5-{[(4-methylphenyl)sulfanyl]methyl}-4-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

Structural Information

Molecular Formula
C24H21N3OS2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H21N3OS2/c1-18-12-14-21(15-13-18)29-17-23-25-26-24(27(23)20-10-6-3-7-11-20)30-16-22(28)19-8-4-2-5-9-19/h2-15H,16-17H2,1H3
InChIKey
RQDAPLHQQQVSSP-UHFFFAOYSA-N
Compound name
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.1126 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.119876 199.9
[M+Na]+ 454.101818 209.0
[M-H]- 430.105324 208.8
[M+NH4]+ 449.146423 208.2
[M+K]+ 470.075758 199.8
[M+H-H2O]+ 414.109860 190.1
[M+HCOO]- 476.110801 210.3
[M+CH3COO]- 490.126451 208.5
[M+Na-2H]- 452.087266 197.6
[M]+ 431.11205142 204.0
[M]- 431.11314858 204.0
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.