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 179.9
[M+Na]+ 362.11297 190.1
[M-H]- 338.11647 186.1
[M+NH4]+ 357.15757 196.7
[M+K]+ 378.08691 187.3
[M+H-H2O]+ 322.12101 174.7
[M+HCOO]- 384.12195 198.3
[M+CH3COO]- 398.13760 215.6
[M+Na-2H]- 360.09842 180.5
[M]+ 339.12320 191.3
[M]- 339.12430 191.3
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