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]+ 321.18088 177.7
[M+Na]+ 343.16282 185.3
[M-H]- 319.16632 185.0
[M+NH4]+ 338.20742 194.3
[M+K]+ 359.13676 185.8
[M+H-H2O]+ 303.17086 170.7
[M+HCOO]- 365.17180 202.1
[M+CH3COO]- 379.18745 219.3
[M+Na-2H]- 341.14827 179.1
[M]+ 320.17305 187.0
[M]- 320.17415 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.