CID 3078257

3-butyl-7-((4-chloro-3-nitrophenyl)sulfonyl)-9,9-dimethyl-3,7-diazabicyclo(3.3.1)nonane

Structural Information

Molecular Formula
C19H28ClN3O4S
SMILES
CCCCN1CC2CN(CC(C1)C2(C)C)S(=O)(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C19H28ClN3O4S/c1-4-5-8-21-10-14-12-22(13-15(11-21)19(14,2)3)28(26,27)16-6-7-17(20)18(9-16)23(24)25/h6-7,9,14-15H,4-5,8,10-13H2,1-3H3
InChIKey
OAQDFURJOIZXJF-UHFFFAOYSA-N
Compound name
3-butyl-7-(4-chloro-3-nitrophenyl)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

429.1489 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.15618 197.3
[M+Na]+ 452.13812 201.9
[M-H]- 428.14162 199.2
[M+NH4]+ 447.18272 208.3
[M+K]+ 468.11206 192.8
[M+H-H2O]+ 412.14616 194.8
[M+HCOO]- 474.14710 200.0
[M+CH3COO]- 488.16275 219.7
[M+Na-2H]- 450.12357 201.5
[M]+ 429.14835 198.4
[M]- 429.14945 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.