CID 489119

Chembl51868

Structural Information

Molecular Formula
C20H22N2O4
SMILES
CCOC(=O)C1=CC2=C(O1)C=CC=C2OCCCNCC3=CN=CC=C3
InChI
InChI=1S/C20H22N2O4/c1-2-24-20(23)19-12-16-17(7-3-8-18(16)26-19)25-11-5-10-22-14-15-6-4-9-21-13-15/h3-4,6-9,12-13,22H,2,5,10-11,14H2,1H3
InChIKey
YUPKKOHDTWNQEB-UHFFFAOYSA-N
Compound name
ethyl 4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

354.15796 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16524 183.7
[M+Na]+ 377.14718 190.4
[M-H]- 353.15068 190.6
[M+NH4]+ 372.19178 196.1
[M+K]+ 393.12112 187.6
[M+H-H2O]+ 337.15522 174.3
[M+HCOO]- 399.15616 206.7
[M+CH3COO]- 413.17181 214.7
[M+Na-2H]- 375.13263 188.5
[M]+ 354.15741 191.1
[M]- 354.15851 191.1
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