CID 3078277

3-((4-bromophenyl)sulfonyl)-9,9-dimethyl-7-pentyl-3,7-diazabicyclo(3.3.1)nonane, hydrochloride

Structural Information

Molecular Formula
C20H31BrN2O2S
SMILES
CCCCCN1CC2CN(CC(C1)C2(C)C)S(=O)(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H31BrN2O2S/c1-4-5-6-11-22-12-16-14-23(15-17(13-22)20(16,2)3)26(24,25)19-9-7-18(21)8-10-19/h7-10,16-17H,4-6,11-15H2,1-3H3
InChIKey
XJCQTMUTYPPKME-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.12897 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.13625 189.5
[M+Na]+ 465.11819 198.3
[M-H]- 441.12169 194.0
[M+NH4]+ 460.16279 204.6
[M+K]+ 481.09213 185.7
[M+H-H2O]+ 425.12623 188.7
[M+HCOO]- 487.12717 194.5
[M+CH3COO]- 501.14282 224.0
[M+Na-2H]- 463.10364 192.9
[M]+ 442.12842 209.4
[M]- 442.12952 209.4
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.