CID 489107

Chembl53935

Structural Information

Molecular Formula
C19H27NO4
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCCCNC(C)(C)C)C
InChI
InChI=1S/C19H27NO4/c1-6-22-18(21)17-13(2)16-14(9-7-10-15(16)24-17)23-12-8-11-20-19(3,4)5/h7,9-10,20H,6,8,11-12H2,1-5H3
InChIKey
RIYRHNUSSZPXRM-UHFFFAOYSA-N
Compound name
ethyl 4-[3-(tert-butylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

333.194 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.20128 182.5
[M+Na]+ 356.18322 190.0
[M-H]- 332.18672 188.0
[M+NH4]+ 351.22782 198.3
[M+K]+ 372.15716 188.5
[M+H-H2O]+ 316.19126 176.1
[M+HCOO]- 378.19220 204.2
[M+CH3COO]- 392.20785 214.3
[M+Na-2H]- 354.16867 186.1
[M]+ 333.19345 191.7
[M]- 333.19455 191.7
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