CID 51031

3-benzofurancarboxylic acid, 6-(dimethylaminomethyl)-5-hydroxy-2-methyl-, ethyl ester

Structural Information

Molecular Formula
C15H19NO4
SMILES
CCOC(=O)C1=C(OC2=C1C=C(C(=C2)CN(C)C)O)C
InChI
InChI=1S/C15H19NO4/c1-5-19-15(18)14-9(2)20-13-6-10(8-16(3)4)12(17)7-11(13)14/h6-7,17H,5,8H2,1-4H3
InChIKey
LDUWQTQOMRXQRJ-UHFFFAOYSA-N
Compound name
ethyl 6-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

277.1314 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13868 162.7
[M+Na]+ 300.12062 174.3
[M+NH4]+ 295.16522 169.5
[M+K]+ 316.09456 171.5
[M-H]- 276.12412 165.4
[M+Na-2H]- 298.10607 166.0
[M]+ 277.13085 165.0
[M]- 277.13195 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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