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

1515
Patents

319.15723 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.16451 178.7
[M+Na]+ 342.14645 191.5
[M+NH4]+ 337.19105 187.4
[M+K]+ 358.12039 185.9
[M-H]- 318.14995 185.4
[M+Na-2H]- 340.13190 183.1
[M]+ 319.15668 182.7
[M]- 319.15778 182.7
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

patents stripe