CID 16075481

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

Structural Information

Molecular Formula
C26H21ClN2O5S
SMILES
COC1=C(C=C(C=C1)CC(=O)N2COC(=N2)C3=C(C4=C(S3)C=CC(=C4)OC5=CC=CC=C5)Cl)OC
InChI
InChI=1S/C26H21ClN2O5S/c1-31-20-10-8-16(12-21(20)32-2)13-23(30)29-15-33-26(28-29)25-24(27)19-14-18(9-11-22(19)35-25)34-17-6-4-3-5-7-17/h3-12,14H,13,15H2,1-2H3
InChIKey
GQEDDVVDUHMSGJ-UHFFFAOYSA-N
Compound name
1-[5-(3-chloro-5-phenoxy-1-benzothiophen-2-yl)-2H-1,3,4-oxadiazol-3-yl]-2-(3,4-dimethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.08597 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.09325 220.3
[M+Na]+ 531.07519 230.9
[M-H]- 507.07869 234.0
[M+NH4]+ 526.11979 228.9
[M+K]+ 547.04913 226.5
[M+H-H2O]+ 491.08323 211.8
[M+HCOO]- 553.08417 231.9
[M+CH3COO]- 567.09982 230.0
[M+Na-2H]- 529.06064 216.5
[M]+ 508.08542 232.9
[M]- 508.08652 232.9
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.