CID 3069852

3-benzofurancarboxylic acid, 2,4-bis((dimethylamino)methyl)-5-hydroxy-, ethyl ester, dihydrochloride, monohydrate

Structural Information

Molecular Formula
C17H24N2O4
SMILES
CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)CN(C)C
InChI
InChI=1S/C17H24N2O4/c1-6-22-17(21)16-14(10-19(4)5)23-13-8-7-12(20)11(15(13)16)9-18(2)3/h7-8,20H,6,9-10H2,1-5H3
InChIKey
NYSJRDWPRDPSOJ-UHFFFAOYSA-N
Compound name
ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1736 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.180876 177.7
[M+Na]+ 343.162818 185.3
[M-H]- 319.166324 185.0
[M+NH4]+ 338.207423 194.3
[M+K]+ 359.136758 185.8
[M+H-H2O]+ 303.170860 170.7
[M+HCOO]- 365.171801 202.1
[M+CH3COO]- 379.187451 219.3
[M+Na-2H]- 341.148266 179.1
[M]+ 320.17305142 187.0
[M]- 320.17414858 187.0
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.