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]+ 432.11988 199.9
[M+Na]+ 454.10182 209.0
[M-H]- 430.10532 208.8
[M+NH4]+ 449.14642 208.2
[M+K]+ 470.07576 199.8
[M+H-H2O]+ 414.10986 190.1
[M+HCOO]- 476.11080 210.3
[M+CH3COO]- 490.12645 208.5
[M+Na-2H]- 452.08727 197.6
[M]+ 431.11205 204.0
[M]- 431.11315 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.