CID 3078242

3-butyl-9,9-dimethyl-7-((phenylmethyl)sulfonyl)-3,7-diazabicyclo(3.3.1)nonane

Structural Information

Molecular Formula
C20H32N2O2S
SMILES
CCCCN1CC2CN(CC(C1)C2(C)C)S(=O)(=O)CC3=CC=CC=C3
InChI
InChI=1S/C20H32N2O2S/c1-4-5-11-21-12-18-14-22(15-19(13-21)20(18,2)3)25(23,24)16-17-9-7-6-8-10-17/h6-10,18-19H,4-5,11-16H2,1-3H3
InChIKey
YBENSFSYQXEQIC-UHFFFAOYSA-N
Compound name
3-benzylsulfonyl-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

364.21844 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.22572 188.9
[M+Na]+ 387.20766 193.8
[M-H]- 363.21116 190.3
[M+NH4]+ 382.25226 202.7
[M+K]+ 403.18160 188.8
[M+H-H2O]+ 347.21570 180.5
[M+HCOO]- 409.21664 195.1
[M+CH3COO]- 423.23229 215.4
[M+Na-2H]- 385.19311 190.8
[M]+ 364.21789 189.5
[M]- 364.21899 189.5
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.