CID 16075478

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

Structural Information

Molecular Formula
C25H19ClN2O5S
SMILES
COC1=C(C=CC(=C1)CC(=O)N2COC(=N2)C3=C(C4=C(S3)C=CC(=C4)OC5=CC=CC=C5)Cl)O
InChI
InChI=1S/C25H19ClN2O5S/c1-31-20-11-15(7-9-19(20)29)12-22(30)28-14-32-25(27-28)24-23(26)18-13-17(8-10-21(18)34-24)33-16-5-3-2-4-6-16/h2-11,13,29H,12,14H2,1H3
InChIKey
MSSKNHMDOVHCAZ-UHFFFAOYSA-N
Compound name
1-[5-(3-chloro-5-phenoxy-1-benzothiophen-2-yl)-2H-1,3,4-oxadiazol-3-yl]-2-(4-hydroxy-3-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.0703 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.07758 214.8
[M+Na]+ 517.05952 225.5
[M-H]- 493.06302 227.5
[M+NH4]+ 512.10412 223.5
[M+K]+ 533.03346 220.5
[M+H-H2O]+ 477.06756 207.1
[M+HCOO]- 539.06850 225.4
[M+CH3COO]- 553.08415 224.5
[M+Na-2H]- 515.04497 211.5
[M]+ 494.06975 225.6
[M]- 494.07085 225.6
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.