CID 16075482

1,3,4-oxadiazole, 5-(3-chloro-5-phenoxybenzo[b]thien-2-yl)-2,3-dihydro-3-[(3,4,5-trimethoxyphenyl)acetyl]-

Structural Information

Molecular Formula
C27H23ClN2O6S
SMILES
COC1=CC(=CC(=C1OC)OC)CC(=O)N2COC(=N2)C3=C(C4=C(S3)C=CC(=C4)OC5=CC=CC=C5)Cl
InChI
InChI=1S/C27H23ClN2O6S/c1-32-20-11-16(12-21(33-2)25(20)34-3)13-23(31)30-15-35-27(29-30)26-24(28)19-14-18(9-10-22(19)37-26)36-17-7-5-4-6-8-17/h4-12,14H,13,15H2,1-3H3
InChIKey
UJPXCJCAILBPSF-UHFFFAOYSA-N
Compound name
1-[5-(3-chloro-5-phenoxy-1-benzothiophen-2-yl)-2H-1,3,4-oxadiazol-3-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.09656 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.10384 227.1
[M+Na]+ 561.08578 237.5
[M-H]- 537.08928 241.0
[M+NH4]+ 556.13038 234.6
[M+K]+ 577.05972 233.9
[M+H-H2O]+ 521.09382 218.7
[M+HCOO]- 583.09476 238.5
[M+CH3COO]- 597.11041 236.5
[M+Na-2H]- 559.07123 222.7
[M]+ 538.09601 241.8
[M]- 538.09711 241.8
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.