CID 34621

5-benzofuranol, 3-(2,4-dimethoxybenzoyl)-4-dimethylaminomethyl-, hydrochloride

Structural Information

Molecular Formula
C20H21NO5
SMILES
CN(C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=C(C=C(C=C3)OC)OC)O
InChI
InChI=1S/C20H21NO5/c1-21(2)10-14-16(22)7-8-17-19(14)15(11-26-17)20(23)13-6-5-12(24-3)9-18(13)25-4/h5-9,11,22H,10H2,1-4H3
InChIKey
UVZJZVAWUFRSPF-UHFFFAOYSA-N
Compound name
(2,4-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.14197 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14925 183.2
[M+Na]+ 378.13119 192.1
[M-H]- 354.13469 192.8
[M+NH4]+ 373.17579 197.7
[M+K]+ 394.10513 191.1
[M+H-H2O]+ 338.13923 175.6
[M+HCOO]- 400.14017 206.6
[M+CH3COO]- 414.15582 219.7
[M+Na-2H]- 376.11664 185.0
[M]+ 355.14142 192.4
[M]- 355.14252 192.4
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

No patent data available for this compound.