CID 34611

5-benzofuranol, 3-benzoyl-4-dimethylaminomethyl-, hydrochloride

Structural Information

Molecular Formula

C₁₈H₁₇NO₃

SMILES

CN(C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=CC=C3)O

InChI

InChI=1S/C18H17NO3/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/h3-9,11,20H,10H2,1-2H3

InChIKey

AYBQHIDQEUQFOJ-UHFFFAOYSA-N

Compound name

[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 295.12085 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	296.128126	168.1
[M+Na]+	318.110068	176.7
[M-H]-	294.113574	177.4
[M+NH4]+	313.154673	184.8
[M+K]+	334.084008	174.4
[M+H-H2O]+	278.118110	160.9
[M+HCOO]-	340.119051	192.0
[M+CH3COO]-	354.134701	206.9
[M+Na-2H]-	316.095516	172.1
[M]+	295.12030142	173.1
[M]-	295.12139858	173.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.