CID 47773

Ethyl 5-hydroxy-2-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-carboxylate;chloride

Structural Information

Molecular Formula
C17H21NO4
SMILES
CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)CN3CCCCC3
InChI
InChI=1S/C17H21NO4/c1-2-21-17(20)16-13-10-12(19)6-7-14(13)22-15(16)11-18-8-4-3-5-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3
InChIKey
VNFAQAMMLCONIY-UHFFFAOYSA-N
Compound name
ethyl 5-hydroxy-2-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.14706 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.154336 169.9
[M+Na]+ 326.136278 176.5
[M-H]- 302.139784 175.3
[M+NH4]+ 321.180883 184.3
[M+K]+ 342.110218 174.0
[M+H-H2O]+ 286.144320 162.2
[M+HCOO]- 348.145261 187.1
[M+CH3COO]- 362.160911 200.7
[M+Na-2H]- 324.121726 171.8
[M]+ 303.14651142 171.4
[M]- 303.14760858 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.