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 206.4
[M+Na]+ 483.10972 215.5
[M-H]- 459.11322 217.4
[M+NH4]+ 478.15432 211.6
[M+K]+ 499.08366 212.0
[M+H-H2O]+ 443.11776 196.9
[M+HCOO]- 505.11870 218.6
[M+CH3COO]- 519.13435 215.4
[M+Na-2H]- 481.09517 203.9
[M]+ 460.11995 213.9
[M]- 460.12105 213.9
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.