PubChemLite - Doxepin (C19H21NO)

Structural Information

Molecular Formula

C₁₉H₂₁NO

SMILES

CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31

InChI

InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

InChIKey

ODQWQRRAPPTVAG-GZTJUZNOSA-N

Compound name

(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

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]+	280.16960	164.1
[M+Na]+	302.15154	169.6
[M-H]-	278.15504	172.1
[M+NH4]+	297.19614	180.5
[M+K]+	318.12548	170.4
[M+H-H2O]+	262.15958	158.5
[M+HCOO]-	324.16052	184.1
[M+CH3COO]-	338.17617	175.5
[M+Na-2H]-	300.13699	170.8
[M]+	279.16177	163.1
[M]-	279.16287	163.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

280.16960

164.1

[M+Na]+

302.15154

169.6

[M-H]-

278.15504

172.1

[M+NH4]+

297.19614

180.5

[M+K]+

318.12548

170.4

[M+H-H2O]+

262.15958

158.5

[M+HCOO]-

324.16052

184.1

[M+CH3COO]-

338.17617

175.5

[M+Na-2H]-

300.13699

170.8

[M]+

279.16177

163.1

[M]-

279.16287

163.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Doxepin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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