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]+ 464.08302 209.9
[M+Na]+ 486.06496 220.8
[M-H]- 462.06846 222.3
[M+NH4]+ 481.10956 217.6
[M+K]+ 502.03890 215.8
[M+H-H2O]+ 446.07300 201.3
[M+HCOO]- 508.07394 218.4
[M+CH3COO]- 522.08959 219.5
[M+Na-2H]- 484.05041 206.0
[M]+ 463.07519 218.3
[M]- 463.07629 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.