CID 100995277

Doxepin n-oxide

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]+ 296.16451 168.5
[M+Na]+ 318.14645 173.4
[M-H]- 294.14995 175.1
[M+NH4]+ 313.19105 183.4
[M+K]+ 334.12039 169.5
[M+H-H2O]+ 278.15449 167.8
[M+HCOO]- 340.15543 186.9
[M+CH3COO]- 354.17108 200.5
[M+Na-2H]- 316.13190 178.3
[M]+ 295.15668 165.0
[M]- 295.15778 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