CID 3076960

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

Structural Information

Molecular Formula
C21H18BrNO4
SMILES
CC1=C(C2=C(O1)C=CC(=C2CN(C)C)O)C(=O)C3=CC4=C(O3)C=CC(=C4)Br
InChI
InChI=1S/C21H18BrNO4/c1-11-19(20-14(10-23(2)3)15(24)5-7-17(20)26-11)21(25)18-9-12-8-13(22)4-6-16(12)27-18/h4-9,24H,10H2,1-3H3
InChIKey
VSGQFZOMOYUARU-UHFFFAOYSA-N
Compound name
(5-bromo-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

427.04193 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.04921 200.1
[M+Na]+ 450.03115 213.5
[M-H]- 426.03465 213.9
[M+NH4]+ 445.07575 216.9
[M+K]+ 466.00509 204.9
[M+H-H2O]+ 410.03919 199.9
[M+HCOO]- 472.04013 220.8
[M+CH3COO]- 486.05578 213.9
[M+Na-2H]- 448.01660 201.9
[M]+ 427.04138 227.5
[M]- 427.04248 227.5
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.