CID 100995277

Doxepin n-oxide, (e)-

Structural Information

Molecular Formula
C19H21NO2
SMILES
C[N+](C)(CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31)[O-]
InChI
InChI=1S/C19H21NO2/c1-20(2,21)13-7-11-17-16-9-4-3-8-15(16)14-22-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
InChIKey
QJCSDPQQGVJGQY-GZTJUZNOSA-N
Compound name
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

295.15723 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.164506 168.5
[M+Na]+ 318.146448 173.4
[M-H]- 294.149954 175.1
[M+NH4]+ 313.191053 183.4
[M+K]+ 334.120388 169.5
[M+H-H2O]+ 278.154490 167.8
[M+HCOO]- 340.155431 186.9
[M+CH3COO]- 354.171081 200.5
[M+Na-2H]- 316.131896 178.3
[M]+ 295.15668142 165.0
[M]- 295.15777858 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe