CID 489108

Chembl55282

Structural Information

Molecular Formula
C18H25NO4
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCCNC(C)(C)C)C
InChI
InChI=1S/C18H25NO4/c1-6-21-17(20)16-12(2)15-13(8-7-9-14(15)23-16)22-11-10-19-18(3,4)5/h7-9,19H,6,10-11H2,1-5H3
InChIKey
DLNSNOYTEZNQIQ-UHFFFAOYSA-N
Compound name
ethyl 4-[2-(tert-butylamino)ethoxy]-3-methyl-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

319.17834 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.18562 177.7
[M+Na]+ 342.16756 185.6
[M-H]- 318.17106 183.4
[M+NH4]+ 337.21216 194.1
[M+K]+ 358.14150 184.4
[M+H-H2O]+ 302.17560 171.6
[M+HCOO]- 364.17654 199.8
[M+CH3COO]- 378.19219 211.3
[M+Na-2H]- 340.15301 181.8
[M]+ 319.17779 186.6
[M]- 319.17889 186.6
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