CID 56843452

Einecs 248-465-0

Structural Information

Molecular Formula

C₂₁H₂₃NO₃

SMILES

CN(C)CCCC1(C2=CC=CC=C2OCC3=C1OC4=CC=CC=C34)O

InChI

InChI=1S/C21H23NO3/c1-22(2)13-7-12-21(23)17-9-4-6-11-19(17)24-14-16-15-8-3-5-10-18(15)25-20(16)21/h3-6,8-11,23H,7,12-14H2,1-2H3

InChIKey

APUUXJMNFYPFOE-UHFFFAOYSA-N

Compound name

6-[3-(dimethylamino)propyl]-12H-[1]benzofuro[3,2-c][1]benzoxepin-6-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 337.1678 Da
Monoisotopic Mass: 3.3
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]+	338.175076	179.8
[M+Na]+	360.157018	187.9
[M-H]-	336.160524	189.1
[M+NH4]+	355.201623	196.8
[M+K]+	376.130958	188.5
[M+H-H2O]+	320.165060	174.6
[M+HCOO]-	382.166001	198.6
[M+CH3COO]-	396.181651	191.3
[M+Na-2H]-	358.142466	186.7
[M]+	337.16725142	183.2
[M]-	337.16834858	183.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.