CID 3047967

2,6-methano-3-benzazocin-11-beta-ol, 1,2,3,4,5,6-hexahydro-3,6-dimethyl-, acetate (ester), hydrobromide

Structural Information

Molecular Formula
C16H21NO2
SMILES
CC(=O)O[C@@H]1[C@@H]2CC3=CC=CC=C3[C@@]1(CCN2C)C
InChI
InChI=1S/C16H21NO2/c1-11(18)19-15-14-10-12-6-4-5-7-13(12)16(15,2)8-9-17(14)3/h4-7,14-15H,8-10H2,1-3H3/t14-,15+,16-/m0/s1
InChIKey
BAAKJDRYIRFWEK-XHSDSOJGSA-N
Compound name
[(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.15723 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.164506 160.9
[M+Na]+ 282.146448 167.9
[M-H]- 258.149954 162.8
[M+NH4]+ 277.191053 181.2
[M+K]+ 298.120388 164.5
[M+H-H2O]+ 242.154490 153.7
[M+HCOO]- 304.155431 174.8
[M+CH3COO]- 318.171081 199.2
[M+Na-2H]- 280.131896 166.3
[M]+ 259.15668142 160.2
[M]- 259.15777858 160.2
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.