CID 107930

Ecopipam

Structural Information

Molecular Formula
C19H20ClNO
SMILES
CN1CCC2=CC(=C(C=C2[C@@H]3[C@@H]1CCC4=CC=CC=C34)O)Cl
InChI
InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,19+/m0/s1
InChIKey
DMJWENQHWZZWDF-PKOBYXMFSA-N
Compound name
(6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

161
References

1612
Patents

313.12335 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13063 169.9
[M+Na]+ 336.11257 184.0
[M+NH4]+ 331.15717 179.6
[M+K]+ 352.08651 175.8
[M-H]- 312.11607 173.9
[M+Na-2H]- 334.09802 174.9
[M]+ 313.12280 173.6
[M]- 313.12390 173.6
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