CID 16075479

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

Structural Information

Molecular Formula
C26H22ClN3O3S
SMILES
CN(C)C1=CC=C(C=C1)CC(=O)N2COC(=N2)C3=C(C4=C(S3)C=CC(=C4)OC5=CC=CC=C5)Cl
InChI
InChI=1S/C26H22ClN3O3S/c1-29(2)18-10-8-17(9-11-18)14-23(31)30-16-32-26(28-30)25-24(27)21-15-20(12-13-22(21)34-25)33-19-6-4-3-5-7-19/h3-13,15H,14,16H2,1-2H3
InChIKey
OKAMPHOSTPKZHL-UHFFFAOYSA-N
Compound name
1-[5-(3-chloro-5-phenoxy-1-benzothiophen-2-yl)-2H-1,3,4-oxadiazol-3-yl]-2-[4-(dimethylamino)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.10703 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.11431 218.4
[M+Na]+ 514.09625 228.1
[M-H]- 490.09975 232.9
[M+NH4]+ 509.14085 228.0
[M+K]+ 530.07019 223.2
[M+H-H2O]+ 474.10429 209.5
[M+HCOO]- 536.10523 231.2
[M+CH3COO]- 550.12088 228.1
[M+Na-2H]- 512.08170 215.1
[M]+ 491.10648 228.7
[M]- 491.10758 228.7
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.