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
6
Annotation Hits

162
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 170.9
[M+Na]+ 336.11257 179.9
[M-H]- 312.11607 175.3
[M+NH4]+ 331.15717 187.4
[M+K]+ 352.08651 176.3
[M+H-H2O]+ 296.12061 164.9
[M+HCOO]- 358.12155 180.2
[M+CH3COO]- 372.13720 181.0
[M+Na-2H]- 334.09802 175.2
[M]+ 313.12280 167.6
[M]- 313.12390 167.6
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