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]+ 260.16451 161.8
[M+Na]+ 282.14645 174.4
[M+NH4]+ 277.19105 172.5
[M+K]+ 298.12039 165.0
[M-H]- 258.14995 163.6
[M+Na-2H]- 280.13190 166.0
[M]+ 259.15668 164.3
[M]- 259.15778 164.3
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.