CID 113792

Of-1715

Structural Information

Molecular Formula
C16H30N2O3
SMILES
CC[N+](C)(CC)CCOC(=O)C1CC2CC[N+]1(CC2=O)C
InChI
InChI=1S/C16H30N2O3/c1-5-17(3,6-2)9-10-21-16(20)14-11-13-7-8-18(14,4)12-15(13)19/h13-14H,5-12H2,1-4H3/q+2
InChIKey
XDUBTAPWRBRKAL-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-(1-methyl-5-oxo-1-azoniabicyclo[2.2.2]octane-2-carbonyl)oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.22565 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.23293 168.9
[M+Na]+ 321.21487 171.3
[M-H]- 297.21837 165.2
[M+NH4]+ 316.25947 189.2
[M+K]+ 337.18881 159.3
[M+H-H2O]+ 281.22291 168.9
[M+HCOO]- 343.22385 177.0
[M+CH3COO]- 357.23950 200.7
[M+Na-2H]- 319.20032 182.8
[M]+ 298.22510 170.9
[M]- 298.22620 170.9
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.