CID 3078258

3-butyl-7-((2-chloro-6-methylphenyl)sulfonyl)-9,9-dimethyl-3,7-diazabicyclo(3.3.1)nonane

Structural Information

Molecular Formula
C20H31ClN2O2S
SMILES
CCCCN1CC2CN(CC(C1)C2(C)C)S(=O)(=O)C3=C(C=CC=C3Cl)C
InChI
InChI=1S/C20H31ClN2O2S/c1-5-6-10-22-11-16-13-23(14-17(12-22)20(16,3)4)26(24,25)19-15(2)8-7-9-18(19)21/h7-9,16-17H,5-6,10-14H2,1-4H3
InChIKey
NCDGANIYDBIHML-UHFFFAOYSA-N
Compound name
3-butyl-7-(2-chloro-6-methylphenyl)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

398.17947 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.18675 193.8
[M+Na]+ 421.16869 200.9
[M-H]- 397.17219 196.0
[M+NH4]+ 416.21329 207.7
[M+K]+ 437.14263 194.8
[M+H-H2O]+ 381.17673 186.7
[M+HCOO]- 443.17767 195.3
[M+CH3COO]- 457.19332 221.4
[M+Na-2H]- 419.15414 194.2
[M]+ 398.17892 197.2
[M]- 398.18002 197.2
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.