CID 489105

Chembl416300

Structural Information

Molecular Formula
C18H25NO4
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCCCNC(C)C)C
InChI
InChI=1S/C18H25NO4/c1-5-21-18(20)17-13(4)16-14(8-6-9-15(16)23-17)22-11-7-10-19-12(2)3/h6,8-9,12,19H,5,7,10-11H2,1-4H3
InChIKey
AOKNIRNUINXDSR-UHFFFAOYSA-N
Compound name
ethyl 3-methyl-4-[3-(propan-2-ylamino)propoxy]-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

319.17834 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.18562 178.1
[M+Na]+ 342.16756 185.3
[M-H]- 318.17106 183.5
[M+NH4]+ 337.21216 194.2
[M+K]+ 358.14150 184.0
[M+H-H2O]+ 302.17560 171.3
[M+HCOO]- 364.17654 200.7
[M+CH3COO]- 378.19219 212.4
[M+Na-2H]- 340.15301 179.9
[M]+ 319.17779 186.9
[M]- 319.17889 186.9
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