CID 489114

Ro-09-4609

Structural Information

Molecular Formula
C21H24N2O4
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCCCNCC3=CN=CC=C3)C
InChI
InChI=1S/C21H24N2O4/c1-3-25-21(24)20-15(2)19-17(8-4-9-18(19)27-20)26-12-6-11-23-14-16-7-5-10-22-13-16/h4-5,7-10,13,23H,3,6,11-12,14H2,1-2H3
InChIKey
WVIFNQSMGQMTKX-UHFFFAOYSA-N
Compound name
ethyl 3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

14
Patents

368.1736 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18088 189.0
[M+Na]+ 391.16282 196.2
[M-H]- 367.16632 196.1
[M+NH4]+ 386.20742 201.1
[M+K]+ 407.13676 193.2
[M+H-H2O]+ 351.17086 179.6
[M+HCOO]- 413.17180 211.6
[M+CH3COO]- 427.18745 218.9
[M+Na-2H]- 389.14827 192.5
[M]+ 368.17305 197.1
[M]- 368.17415 197.1
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.