CID 16075473

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

Structural Information

Molecular Formula
C26H19Cl2NO3S2
SMILES
CSC1=CC=C(C=C1)C2C(C(=O)C2Cl)NC(=O)C3=C(C4=C(S3)C=CC(=C4)OC5=CC=CC=C5)Cl
InChI
InChI=1S/C26H19Cl2NO3S2/c1-33-17-10-7-14(8-11-17)20-22(28)24(30)23(20)29-26(31)25-21(27)18-13-16(9-12-19(18)34-25)32-15-5-3-2-4-6-15/h2-13,20,22-23H,1H3,(H,29,31)
InChIKey
PXONKGQTXLSDDT-UHFFFAOYSA-N
Compound name
3-chloro-N-[3-chloro-2-(4-methylsulfanylphenyl)-4-oxocyclobutyl]-5-phenoxy-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.0184 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.02568 208.2
[M+Na]+ 550.00762 216.2
[M-H]- 526.01112 220.2
[M+NH4]+ 545.05222 212.8
[M+K]+ 565.98156 211.1
[M+H-H2O]+ 510.01566 195.7
[M+HCOO]- 572.01660 211.6
[M+CH3COO]- 586.03225 216.3
[M+Na-2H]- 547.99307 205.1
[M]+ 527.01785 226.0
[M]- 527.01895 226.0
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.