CID 70653166

Phenol-dronedarone

Structural Information

Molecular Formula
C20H21NO5S
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C20H21NO5S/c1-3-4-5-18-19(20(23)13-6-9-15(22)10-7-13)16-12-14(21-27(2,24)25)8-11-17(16)26-18/h6-12,21-22H,3-5H2,1-2H3
InChIKey
WKFHEWCOYQNAQR-UHFFFAOYSA-N
Compound name
N-[2-butyl-3-(4-hydroxybenzoyl)-1-benzofuran-5-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

35
Patents

387.11404 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12132 190.6
[M+Na]+ 410.10326 199.4
[M-H]- 386.10676 198.6
[M+NH4]+ 405.14786 203.5
[M+K]+ 426.07720 195.5
[M+H-H2O]+ 370.11130 184.0
[M+HCOO]- 432.11224 207.5
[M+CH3COO]- 446.12789 218.0
[M+Na-2H]- 408.08871 193.1
[M]+ 387.11349 198.7
[M]- 387.11459 198.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe