CID 489112

Chembl51792

Structural Information

Molecular Formula
C21H23NO4
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCCCNC3=CC=CC=C3)C
InChI
InChI=1S/C21H23NO4/c1-3-24-21(23)20-15(2)19-17(11-7-12-18(19)26-20)25-14-8-13-22-16-9-5-4-6-10-16/h4-7,9-12,22H,3,8,13-14H2,1-2H3
InChIKey
WHEPMYMMMOQAMR-UHFFFAOYSA-N
Compound name
ethyl 4-(3-anilinopropoxy)-3-methyl-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

353.16272 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.17000 185.0
[M+Na]+ 376.15194 192.4
[M-H]- 352.15544 193.6
[M+NH4]+ 371.19654 199.2
[M+K]+ 392.12588 189.6
[M+H-H2O]+ 336.15998 176.7
[M+HCOO]- 398.16092 209.0
[M+CH3COO]- 412.17657 216.3
[M+Na-2H]- 374.13739 188.6
[M]+ 353.16217 192.8
[M]- 353.16327 192.8
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

No patent data available for this compound.