CID 3158

Doxepin

Structural Information

Molecular Formula
C19H21NO
SMILES
CN(C)CCC=C1C2=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
InChIKey
ODQWQRRAPPTVAG-UHFFFAOYSA-N
Compound name
3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1428
References

96440
Patents

279.16232 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.169596 164.1
[M+Na]+ 302.151538 169.6
[M-H]- 278.155044 172.1
[M+NH4]+ 297.196143 180.5
[M+K]+ 318.125478 170.4
[M+H-H2O]+ 262.159580 158.5
[M+HCOO]- 324.160521 184.1
[M+CH3COO]- 338.176171 175.5
[M+Na-2H]- 300.136986 170.8
[M]+ 279.16177142 163.1
[M]- 279.16286858 163.1
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