CID 16075480

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

Structural Information

Molecular Formula
C25H19ClN2O4S
SMILES
COC1=CC=C(C=C1)CC(=O)N2COC(=N2)C3=C(C4=C(S3)C=CC(=C4)OC5=CC=CC=C5)Cl
InChI
InChI=1S/C25H19ClN2O4S/c1-30-17-9-7-16(8-10-17)13-22(29)28-15-31-25(27-28)24-23(26)20-14-19(11-12-21(20)33-24)32-18-5-3-2-4-6-18/h2-12,14H,13,15H2,1H3
InChIKey
UCRPGQVKVWVVCS-UHFFFAOYSA-N
Compound name
1-[5-(3-chloro-5-phenoxy-1-benzothiophen-2-yl)-2H-1,3,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.0754 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.08268 213.1
[M+Na]+ 501.06462 224.0
[M-H]- 477.06812 226.6
[M+NH4]+ 496.10922 223.0
[M+K]+ 517.03856 218.8
[M+H-H2O]+ 461.07266 204.8
[M+HCOO]- 523.07360 225.0
[M+CH3COO]- 537.08925 223.2
[M+Na-2H]- 499.05007 210.2
[M]+ 478.07485 223.7
[M]- 478.07595 223.7
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.