CID 3078244

120465-65-8

Structural Information

Molecular Formula
C21H34N2O2S
SMILES
CCCCN1CC2CN(CC(C1)C2(C)C)S(=O)(=O)C3=C(C=CC(=C3)C)C
InChI
InChI=1S/C21H34N2O2S/c1-6-7-10-22-12-18-14-23(15-19(13-22)21(18,4)5)26(24,25)20-11-16(2)8-9-17(20)3/h8-9,11,18-19H,6-7,10,12-15H2,1-5H3
InChIKey
SQCBIFJLQOOFPB-UHFFFAOYSA-N
Compound name
3-butyl-7-(2,5-dimethylphenyl)sulfonyl-9,9-dimethyl-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

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.24138 193.5
[M+Na]+ 401.22332 204.8
[M+NH4]+ 396.26792 202.1
[M+K]+ 417.19726 193.7
[M-H]- 377.22682 195.1
[M+Na-2H]- 399.20877 197.3
[M]+ 378.23355 196.2
[M]- 378.23465 196.2
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.