CID 3078267

120466-16-2

Structural Information

Molecular Formula
C22H33ClN2O2S
SMILES
CCCCN1CC2CN(CC(C1)C23CCCCC3)S(=O)(=O)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H33ClN2O2S/c1-2-3-12-24-14-18-16-25(28(26,27)21-9-7-8-20(23)13-21)17-19(15-24)22(18)10-5-4-6-11-22/h7-9,13,18-19H,2-6,10-12,14-17H2,1H3
InChIKey
USGKWLCXPJFFPJ-UHFFFAOYSA-N
Compound name
3-butyl-7-(3-chlorophenyl)sulfonylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclohexane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.19513 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.20241 201.3
[M+Na]+ 447.18435 204.5
[M-H]- 423.18785 204.4
[M+NH4]+ 442.22895 212.8
[M+K]+ 463.15829 198.0
[M+H-H2O]+ 407.19239 191.8
[M+HCOO]- 469.19333 199.6
[M+CH3COO]- 483.20898 206.9
[M+Na-2H]- 445.16980 201.3
[M]+ 424.19458 198.4
[M]- 424.19568 198.4
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.