CID 16075471

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

Structural Information

Molecular Formula
C27H21Cl2NO5S
SMILES
COC1=C(C=C(C=C1)C2C(C(=O)C2Cl)NC(=O)C3=C(C4=C(S3)C=CC(=C4)OC5=CC=CC=C5)Cl)OC
InChI
InChI=1S/C27H21Cl2NO5S/c1-33-18-10-8-14(12-19(18)34-2)21-23(29)25(31)24(21)30-27(32)26-22(28)17-13-16(9-11-20(17)36-26)35-15-6-4-3-5-7-15/h3-13,21,23-24H,1-2H3,(H,30,32)
InChIKey
XSQFNVMHGDSOQJ-UHFFFAOYSA-N
Compound name
3-chloro-N-[3-chloro-2-(3,4-dimethoxyphenyl)-4-oxocyclobutyl]-5-phenoxy-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.05176 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.05904 215.3
[M+Na]+ 564.04098 223.5
[M-H]- 540.04448 228.3
[M+NH4]+ 559.08558 219.0
[M+K]+ 580.01492 220.5
[M+H-H2O]+ 524.04902 201.9
[M+HCOO]- 586.04996 223.5
[M+CH3COO]- 600.06561 247.4
[M+Na-2H]- 562.02643 211.9
[M]+ 541.05121 235.8
[M]- 541.05231 235.8
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.