CID 34623

5-benzofuranol, 4-dimethylaminomethyl-3-(alpha-hydroxybenzyl)-, hydrochloride

Structural Information

Molecular Formula
C18H19NO3
SMILES
CN(C)CC1=C(C=CC2=C1C(=CO2)C(C3=CC=CC=C3)O)O
InChI
InChI=1S/C18H19NO3/c1-19(2)10-13-15(20)8-9-16-17(13)14(11-22-16)18(21)12-6-4-3-5-7-12/h3-9,11,18,20-21H,10H2,1-2H3
InChIKey
AYDJMRPAQKVIRE-UHFFFAOYSA-N
Compound name
4-[(dimethylamino)methyl]-3-[hydroxy(phenyl)methyl]-1-benzofuran-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

297.1365 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14378 169.2
[M+Na]+ 320.12572 177.0
[M-H]- 296.12922 177.1
[M+NH4]+ 315.17032 185.1
[M+K]+ 336.09966 174.5
[M+H-H2O]+ 280.13376 162.2
[M+HCOO]- 342.13470 191.4
[M+CH3COO]- 356.15035 205.2
[M+Na-2H]- 318.11117 172.8
[M]+ 297.13595 173.0
[M]- 297.13705 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.