CID 59632

3-aza-9-azoniabicyclo(3.3.1)nonane, 3-(3-(diethylmethylammonio)propyl)-9,9-dimethyl-, diiodide

Structural Information

Molecular Formula
C17H37N3
SMILES
CC[N+](C)(CC)CCCN1CC2CCCC(C1)[N+]2(C)C
InChI
InChI=1S/C17H37N3/c1-6-20(5,7-2)13-9-12-18-14-16-10-8-11-17(15-18)19(16,3)4/h16-17H,6-15H2,1-5H3/q+2
InChIKey
PMBUTLOPMKRDHM-UHFFFAOYSA-N
Compound name
3-(9,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-3-yl)propyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.29874 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.306016 169.3
[M+Na]+ 306.287958 172.3
[M-H]- 282.291464 169.4
[M+NH4]+ 301.332563 186.4
[M+K]+ 322.261898 159.0
[M+H-H2O]+ 266.296000 167.3
[M+HCOO]- 328.296941 180.8
[M+CH3COO]- 342.312591 198.6
[M+Na-2H]- 304.273406 178.7
[M]+ 283.29819142 164.8
[M]- 283.29928858 164.8
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.