CID 20593

Doxepinol

Structural Information

Molecular Formula
C19H23NO2
SMILES
CN(C)CCCC1(C2=CC=CC=C2COC3=CC=CC=C31)O
InChI
InChI=1S/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3
InChIKey
ZEKLFUWSVQYTOO-UHFFFAOYSA-N
Compound name
11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepin-11-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

49
Patents

297.17288 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.18016 169.2
[M+Na]+ 320.16210 174.8
[M-H]- 296.16560 176.0
[M+NH4]+ 315.20670 186.0
[M+K]+ 336.13604 175.9
[M+H-H2O]+ 280.17014 163.4
[M+HCOO]- 342.17108 187.6
[M+CH3COO]- 356.18673 180.1
[M+Na-2H]- 318.14755 176.4
[M]+ 297.17233 168.7
[M]- 297.17343 168.7
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