CID 489113

Chembl299034

Structural Information

Molecular Formula
C22H25NO4
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCCCNCC3=CC=CC=C3)C
InChI
InChI=1S/C22H25NO4/c1-3-25-22(24)21-16(2)20-18(11-7-12-19(20)27-21)26-14-8-13-23-15-17-9-5-4-6-10-17/h4-7,9-12,23H,3,8,13-15H2,1-2H3
InChIKey
DGMXISJISSQFBE-UHFFFAOYSA-N
Compound name
ethyl 4-[3-(benzylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

367.17834 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.18562 189.7
[M+Na]+ 390.16756 196.6
[M-H]- 366.17106 198.1
[M+NH4]+ 385.21216 203.3
[M+K]+ 406.14150 193.6
[M+H-H2O]+ 350.17560 181.2
[M+HCOO]- 412.17654 213.3
[M+CH3COO]- 426.19219 219.2
[M+Na-2H]- 388.15301 192.7
[M]+ 367.17779 197.8
[M]- 367.17889 197.8
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

patents stripe