CID 1416012

1-(1,3-benzodioxol-5-yl)-2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}ethanone

Structural Information

Molecular Formula
C24H18ClN3O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H18ClN3O3S/c1-15-2-9-19(10-3-15)28-23(16-4-7-18(25)8-5-16)26-27-24(28)32-13-20(29)17-6-11-21-22(12-17)31-14-30-21/h2-12H,13-14H2,1H3
InChIKey
AWOCSRPXNOLVOH-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.07574 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.083016 209.9
[M+Na]+ 486.064958 220.8
[M-H]- 462.068464 222.3
[M+NH4]+ 481.109563 217.6
[M+K]+ 502.038898 215.8
[M+H-H2O]+ 446.073000 201.3
[M+HCOO]- 508.073941 218.4
[M+CH3COO]- 522.089591 219.5
[M+Na-2H]- 484.050406 206.0
[M]+ 463.07519142 218.3
[M]- 463.07628858 218.3
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.