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

literature stripe

Patent stripe

patents stripe