CID 108334

5-dimethylaminoacetyl-1,2,3,4,4a,5,6,11a,-octahydromorphanthridine hydrochloride

Structural Information

Molecular Formula
C18H26N2O
SMILES
CN(C)CC(=O)N1CC2=CC=CC=C2CC3C1CCCC3
InChI
InChI=1S/C18H26N2O/c1-19(2)13-18(21)20-12-16-9-4-3-7-14(16)11-15-8-5-6-10-17(15)20/h3-4,7,9,15,17H,5-6,8,10-13H2,1-2H3
InChIKey
GZTKHSOQMLEGGC-UHFFFAOYSA-N
Compound name
1-(1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzazepin-5-yl)-2-(dimethylamino)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.2045 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.211776 165.8
[M+Na]+ 309.193718 168.3
[M-H]- 285.197224 170.7
[M+NH4]+ 304.238323 181.4
[M+K]+ 325.167658 169.1
[M+H-H2O]+ 269.201760 158.6
[M+HCOO]- 331.202701 180.6
[M+CH3COO]- 345.218351 175.1
[M+Na-2H]- 307.179166 168.5
[M]+ 286.20395142 159.6
[M]- 286.20504858 159.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.