CID 16075470

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

Structural Information

Molecular Formula
C26H19Cl2NO4S
SMILES
COC1=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/C26H19Cl2NO4S/c1-32-15-9-7-14(8-10-15)20-22(28)24(30)23(20)29-26(31)25-21(27)18-13-17(11-12-19(18)34-25)33-16-5-3-2-4-6-16/h2-13,20,22-23H,1H3,(H,29,31)
InChIKey
JLTZEZFHFDCGRJ-UHFFFAOYSA-N
Compound name
3-chloro-N-[3-chloro-2-(4-methoxyphenyl)-4-oxocyclobutyl]-5-phenoxy-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.0412 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.04848 208.5
[M+Na]+ 534.03042 217.0
[M-H]- 510.03392 221.3
[M+NH4]+ 529.07502 213.3
[M+K]+ 550.00436 213.1
[M+H-H2O]+ 494.03846 195.3
[M+HCOO]- 556.03940 217.0
[M+CH3COO]- 570.05505 217.4
[M+Na-2H]- 532.01587 205.8
[M]+ 511.04065 227.0
[M]- 511.04175 227.0
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.