CID 3078256

120465-86-3

Structural Information

Molecular Formula
C19H29N3O4S
SMILES
CCCCN1CC2CN(CC(C1)C2(C)C)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H29N3O4S/c1-4-5-10-20-11-15-13-21(14-16(12-20)19(15,2)3)27(25,26)18-8-6-17(7-9-18)22(23)24/h6-9,15-16H,4-5,10-14H2,1-3H3
InChIKey
SJSGDPZCBBACND-UHFFFAOYSA-N
Compound name
3-butyl-9,9-dimethyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.18787 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.19515 191.5
[M+Na]+ 418.17709 195.1
[M-H]- 394.18059 193.3
[M+NH4]+ 413.22169 202.9
[M+K]+ 434.15103 186.9
[M+H-H2O]+ 378.18513 187.9
[M+HCOO]- 440.18607 198.8
[M+CH3COO]- 454.20172 215.0
[M+Na-2H]- 416.16254 196.8
[M]+ 395.18732 190.2
[M]- 395.18842 190.2
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.