CID 16075477

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

Structural Information

Molecular Formula
C24H17ClN2O4S
SMILES
C1N(N=C(O1)C2=C(C3=C(S2)C=CC(=C3)OC4=CC=CC=C4)Cl)C(=O)CC5=CC=C(C=C5)O
InChI
InChI=1S/C24H17ClN2O4S/c25-22-19-13-18(31-17-4-2-1-3-5-17)10-11-20(19)32-23(22)24-26-27(14-30-24)21(29)12-15-6-8-16(28)9-7-15/h1-11,13,28H,12,14H2
InChIKey
KXCMYWAKXVXSEG-UHFFFAOYSA-N
Compound name
1-[5-(3-chloro-5-phenoxy-1-benzothiophen-2-yl)-2H-1,3,4-oxadiazol-3-yl]-2-(4-hydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.05975 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.06703 207.6
[M+Na]+ 487.04897 218.5
[M-H]- 463.05247 220.1
[M+NH4]+ 482.09357 217.4
[M+K]+ 503.02291 212.8
[M+H-H2O]+ 447.05701 199.9
[M+HCOO]- 509.05795 218.5
[M+CH3COO]- 523.07360 217.6
[M+Na-2H]- 485.03442 205.1
[M]+ 464.05920 216.4
[M]- 464.06030 216.4
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.