CID 3078275

120466-65-1

Structural Information

Molecular Formula
C23H37ClN2O2S
SMILES
CCCCN1CC2CN(CC(C1)C2(CCC)CCC)S(=O)(=O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C23H37ClN2O2S/c1-4-7-13-25-15-19-17-26(29(27,28)22-10-8-9-21(24)14-22)18-20(16-25)23(19,11-5-2)12-6-3/h8-10,14,19-20H,4-7,11-13,15-18H2,1-3H3
InChIKey
AGKFMQLQMXYUEB-UHFFFAOYSA-N
Compound name
3-butyl-7-(3-chlorophenyl)sulfonyl-9,9-dipropyl-3,7-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.22644 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.23372 206.6
[M+Na]+ 463.21566 211.5
[M-H]- 439.21916 207.7
[M+NH4]+ 458.26026 218.4
[M+K]+ 479.18960 204.7
[M+H-H2O]+ 423.22370 198.5
[M+HCOO]- 485.22464 207.2
[M+CH3COO]- 499.24029 228.8
[M+Na-2H]- 461.20111 206.2
[M]+ 440.22589 210.5
[M]- 440.22699 210.5
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.