CID 107414

Diochin

Structural Information

Molecular Formula
C16H32N2O2
SMILES
CC[N+](C)(CC)CCOC(=O)C1CC2CC[N+]1(CC2)C
InChI
InChI=1S/C16H32N2O2/c1-5-17(3,6-2)11-12-20-16(19)15-13-14-7-9-18(15,4)10-8-14/h14-15H,5-13H2,1-4H3/q+2
InChIKey
DCKQJODBEKEIPX-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-(1-methyl-1-azoniabicyclo[2.2.2]octane-2-carbonyl)oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

284.24637 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.253646 167.6
[M+Na]+ 307.235588 169.0
[M-H]- 283.239094 163.6
[M+NH4]+ 302.280193 188.3
[M+K]+ 323.209528 157.0
[M+H-H2O]+ 267.243630 167.2
[M+HCOO]- 329.244571 175.4
[M+CH3COO]- 343.260221 198.8
[M+Na-2H]- 305.221036 181.5
[M]+ 284.24582142 168.5
[M]- 284.24691858 168.5
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.