CID 3078241

120465-61-4

Structural Information

Molecular Formula
C21H34N2O2S
SMILES
CCCCN1CC2CN(CC(C1)C2(C)C)S(=O)(=O)CCC3=CC=CC=C3
InChI
InChI=1S/C21H34N2O2S/c1-4-5-12-22-14-19-16-23(17-20(15-22)21(19,2)3)26(24,25)13-11-18-9-7-6-8-10-18/h6-10,19-20H,4-5,11-17H2,1-3H3
InChIKey
LPKWYDKZUOHHJP-UHFFFAOYSA-N
Compound name
3-butyl-9,9-dimethyl-7-(2-phenylethylsulfonyl)-3,7-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.2341 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.24138 193.1
[M+Na]+ 401.22332 197.5
[M-H]- 377.22682 194.3
[M+NH4]+ 396.26792 206.3
[M+K]+ 417.19726 192.3
[M+H-H2O]+ 361.23136 184.5
[M+HCOO]- 423.23230 198.9
[M+CH3COO]- 437.24795 218.3
[M+Na-2H]- 399.20877 194.6
[M]+ 378.23355 194.0
[M]- 378.23465 194.0
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.