CID 36846

Oxetorone

Structural Information

Molecular Formula

C₂₁H₂₁NO₂

SMILES

CN(C)CCC=C1C2=CC=CC=C2OCC3=C1OC4=CC=CC=C34

InChI

InChI=1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3

InChIKey

VZVRZTZPHOHSCK-UHFFFAOYSA-N

Compound name

3-(12H-[1]benzofuro[3,2-c][1]benzoxepin-6-ylidene)-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 22
References: 1945
Patents: 319.15723 Da
Monoisotopic Mass: 4.1
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]+	320.164506	175.6
[M+Na]+	342.146448	183.6
[M-H]-	318.149954	185.9
[M+NH4]+	337.191053	192.1
[M+K]+	358.120388	183.9
[M+H-H2O]+	302.154490	170.7
[M+HCOO]-	364.155431	195.9
[M+CH3COO]-	378.171081	187.6
[M+Na-2H]-	340.131896	181.7
[M]+	319.15668142	178.3
[M]-	319.15777858	178.3

Literature stripe

literature stripe

Patent stripe

patents stripe