CID 1987119

618432-46-5

Structural Information

Molecular Formula
C24H20N4O4S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC4=C(C=C3)OCO4)C5=CN=CC=C5
InChI
InChI=1S/C24H20N4O4S/c1-2-30-19-8-6-18(7-9-19)28-23(17-4-3-11-25-13-17)26-27-24(28)33-14-20(29)16-5-10-21-22(12-16)32-15-31-21/h3-13H,2,14-15H2,1H3
InChIKey
QLTPXDQWEVYGRS-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1205 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.12778 204.9
[M+Na]+ 483.10972 220.5
[M+NH4]+ 478.15432 210.9
[M+K]+ 499.08366 215.5
[M-H]- 459.11322 213.0
[M+Na-2H]- 481.09517 212.3
[M]+ 460.11995 210.0
[M]- 460.12105 210.0
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.