CID 3076956

Methanone, 2-benzofuranyl(4-((dimethylamino)methyl)-5-hydroxy-2-methyl-3-benzofuranyl)-, hydrochloride, hydrate

Structural Information

Molecular Formula
C21H19NO4
SMILES
CC1=C(C2=C(O1)C=CC(=C2CN(C)C)O)C(=O)C3=CC4=CC=CC=C4O3
InChI
InChI=1S/C21H19NO4/c1-12-19(21(24)18-10-13-6-4-5-7-16(13)26-18)20-14(11-22(2)3)15(23)8-9-17(20)25-12/h4-10,23H,11H2,1-3H3
InChIKey
QJYXENFOEXRPTK-UHFFFAOYSA-N
Compound name
1-benzofuran-2-yl-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.1314 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.138676 183.1
[M+Na]+ 372.120618 194.1
[M-H]- 348.124124 195.2
[M+NH4]+ 367.165223 199.5
[M+K]+ 388.094558 192.5
[M+H-H2O]+ 332.128660 177.3
[M+HCOO]- 394.129601 206.9
[M+CH3COO]- 408.145251 196.5
[M+Na-2H]- 370.106066 185.7
[M]+ 349.13085142 192.9
[M]- 349.13194858 192.9
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.