CID 16075468

3-chloro-n-[3-chloro-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-cyclobutyl]-5-phenoxy-benzothiophene-2-carboxamide

Structural Information

Molecular Formula
C26H19Cl2NO5S
SMILES
COC1=C(C=CC(=C1)C2C(C(=O)C2Cl)NC(=O)C3=C(C4=C(S3)C=CC(=C4)OC5=CC=CC=C5)Cl)O
InChI
InChI=1S/C26H19Cl2NO5S/c1-33-18-11-13(7-9-17(18)30)20-22(28)24(31)23(20)29-26(32)25-21(27)16-12-15(8-10-19(16)35-25)34-14-5-3-2-4-6-14/h2-12,20,22-23,30H,1H3,(H,29,32)
InChIKey
YWMDWSWFPPGVLN-UHFFFAOYSA-N
Compound name
3-chloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxocyclobutyl]-5-phenoxy-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.0361 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.04338 210.7
[M+Na]+ 550.02532 218.8
[M-H]- 526.02882 222.5
[M+NH4]+ 545.06992 214.3
[M+K]+ 565.99926 215.4
[M+H-H2O]+ 510.03336 197.9
[M+HCOO]- 572.03430 217.8
[M+CH3COO]- 586.04995 219.1
[M+Na-2H]- 548.01077 207.5
[M]+ 527.03555 229.3
[M]- 527.03665 229.3
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.