CID 3048325

2,6-methano-3-benzazocine, 1,2,3,4,5,6-hexahydro-6,11-beta-diethyl-3-methyl-, hydrobromide

Structural Information

Molecular Formula
C17H25N
SMILES
CC[C@@H]1[C@@H]2CC3=CC=CC=C3[C@@]1(CCN2C)CC
InChI
InChI=1S/C17H25N/c1-4-14-16-12-13-8-6-7-9-15(13)17(14,5-2)10-11-18(16)3/h6-9,14,16H,4-5,10-12H2,1-3H3/t14-,16+,17-/m1/s1
InChIKey
LORWVZGWCGQVKH-HYVNUMGLSA-N
Compound name
(1R,9S,13S)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.1987 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.205976 160.1
[M+Na]+ 266.187918 166.8
[M-H]- 242.191424 161.7
[M+NH4]+ 261.232523 181.3
[M+K]+ 282.161858 162.1
[M+H-H2O]+ 226.195960 152.5
[M+HCOO]- 288.196901 174.1
[M+CH3COO]- 302.212551 170.8
[M+Na-2H]- 264.173366 165.8
[M]+ 243.19815142 158.1
[M]- 243.19924858 158.1
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.