CID 59023617

(e)-2-hydroxy doxepin

Structural Information

Molecular Formula
C19H21NO2
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2COC3=C1C=C(C=C3)O
InChI
InChI=1S/C19H21NO2/c1-20(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(21)12-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8+
InChIKey
GRQPGTWGEQWMMM-CAOOACKPSA-N
Compound name
(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

45
Patents

295.15723 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.164506 167.7
[M+Na]+ 318.146448 173.5
[M-H]- 294.149954 174.7
[M+NH4]+ 313.191053 183.1
[M+K]+ 334.120388 174.6
[M+H-H2O]+ 278.154490 162.3
[M+HCOO]- 340.155431 186.5
[M+CH3COO]- 354.171081 178.7
[M+Na-2H]- 316.131896 173.4
[M]+ 295.15668142 166.7
[M]- 295.15777858 166.7
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