CID 489109

Chembl53246

Structural Information

Molecular Formula
C20H29NO4
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCCCCNC(C)(C)C)C
InChI
InChI=1S/C20H29NO4/c1-6-23-19(22)18-14(2)17-15(10-9-11-16(17)25-18)24-13-8-7-12-21-20(3,4)5/h9-11,21H,6-8,12-13H2,1-5H3
InChIKey
JBAHFSJPHFPFKG-UHFFFAOYSA-N
Compound name
ethyl 4-[4-(tert-butylamino)butoxy]-3-methyl-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

347.20966 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.21694 187.3
[M+Na]+ 370.19888 194.3
[M-H]- 346.20238 192.5
[M+NH4]+ 365.24348 202.5
[M+K]+ 386.17282 192.6
[M+H-H2O]+ 330.20692 180.7
[M+HCOO]- 392.20786 208.6
[M+CH3COO]- 406.22351 217.2
[M+Na-2H]- 368.18433 190.3
[M]+ 347.20911 196.8
[M]- 347.21021 196.8
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