CID 5183136

326014-77-1

Structural Information

Molecular Formula
C28H27N3O5S
SMILES
CCOC1=CC=C(C=C1)CC2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)C4=CC5=C(C=C4)OCCO5
InChI
InChI=1S/C28H27N3O5S/c1-3-34-23-9-4-19(5-10-23)16-27-29-30-28(31(27)21-7-11-22(33-2)12-8-21)37-18-24(32)20-6-13-25-26(17-20)36-15-14-35-25/h4-13,17H,3,14-16,18H2,1-2H3
InChIKey
SPCQEWXRBDPODB-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.1671 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.17438 222.6
[M+Na]+ 540.15632 238.3
[M+NH4]+ 535.20092 228.3
[M+K]+ 556.13026 230.5
[M-H]- 516.15982 231.6
[M+Na-2H]- 538.14177 229.8
[M]+ 517.16655 228.0
[M]- 517.16765 228.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.