CID 41639

3-benzofurancarboxylic acid, 4-chloro-6-(diethylaminomethyl)-5-hydroxy-2-methyl-, ethyl ester

Structural Information

Molecular Formula
C17H22ClNO4
SMILES
CCN(CC)CC1=CC2=C(C(=C(O2)C)C(=O)OCC)C(=C1O)Cl
InChI
InChI=1S/C17H22ClNO4/c1-5-19(6-2)9-11-8-12-14(15(18)16(11)20)13(10(4)23-12)17(21)22-7-3/h8,20H,5-7,9H2,1-4H3
InChIKey
JESDSQFJPIFGTL-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-6-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

339.12375 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13103 177.7
[M+Na]+ 362.11297 190.1
[M+NH4]+ 357.15757 184.4
[M+K]+ 378.08691 186.0
[M-H]- 338.11647 180.4
[M+Na-2H]- 360.09842 180.3
[M]+ 339.12320 180.4
[M]- 339.12430 180.4
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

patents stripe