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]+ 350.13868 183.1
[M+Na]+ 372.12062 194.1
[M-H]- 348.12412 195.2
[M+NH4]+ 367.16522 199.5
[M+K]+ 388.09456 192.5
[M+H-H2O]+ 332.12866 177.3
[M+HCOO]- 394.12960 206.9
[M+CH3COO]- 408.14525 196.5
[M+Na-2H]- 370.10607 185.7
[M]+ 349.13085 192.9
[M]- 349.13195 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.