CID 3078259

3-((5-bromo-2-methoxyphenyl)sulfonyl)-7-butyl-9,9-dimethyl-3,7-diazabicyclo(3.3.1)nonane

Structural Information

Molecular Formula
C20H31BrN2O3S
SMILES
CCCCN1CC2CN(CC(C1)C2(C)C)S(=O)(=O)C3=C(C=CC(=C3)Br)OC
InChI
InChI=1S/C20H31BrN2O3S/c1-5-6-9-22-11-15-13-23(14-16(12-22)20(15,2)3)27(24,25)19-10-17(21)7-8-18(19)26-4/h7-8,10,15-16H,5-6,9,11-14H2,1-4H3
InChIKey
FGPALBNCOVUHEN-UHFFFAOYSA-N
Compound name
3-(5-bromo-2-methoxyphenyl)sulfonyl-7-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.12387 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.13115 191.8
[M+Na]+ 481.11309 201.0
[M-H]- 457.11659 196.5
[M+NH4]+ 476.15769 206.3
[M+K]+ 497.08703 189.0
[M+H-H2O]+ 441.12113 191.0
[M+HCOO]- 503.12207 196.8
[M+CH3COO]- 517.13772 227.2
[M+Na-2H]- 479.09854 195.0
[M]+ 458.12332 213.4
[M]- 458.12442 213.4
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.