CID 489115

Chembl52574

Structural Information

Molecular Formula
C21H23NO5
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCCCOCC3=CN=CC=C3)C
InChI
InChI=1S/C21H23NO5/c1-3-25-21(23)20-15(2)19-17(8-4-9-18(19)27-20)26-12-6-11-24-14-16-7-5-10-22-13-16/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3
InChIKey
BFCSTSHTHQARHU-UHFFFAOYSA-N
Compound name
ethyl 3-methyl-4-[3-(pyridin-3-ylmethoxy)propoxy]-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

369.15762 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.16490 188.1
[M+Na]+ 392.14684 196.1
[M-H]- 368.15034 195.3
[M+NH4]+ 387.19144 200.5
[M+K]+ 408.12078 193.8
[M+H-H2O]+ 352.15488 178.9
[M+HCOO]- 414.15582 209.8
[M+CH3COO]- 428.17147 215.9
[M+Na-2H]- 390.13229 191.1
[M]+ 369.15707 198.3
[M]- 369.15817 198.3
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.