CID 57072420

287933-44-2

Structural Information

Molecular Formula
C13H20NO2
SMILES
CCC1=CC=CC=[N+]1CCC2COCCO2
InChI
InChI=1S/C13H20NO2/c1-2-12-5-3-4-7-14(12)8-6-13-11-15-9-10-16-13/h3-5,7,13H,2,6,8-11H2,1H3/q+1
InChIKey
SEZCBSDEPDQDBO-UHFFFAOYSA-N
Compound name
1-[2-(1,4-dioxan-2-yl)ethyl]-2-ethylpyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

222.1494 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.15668 153.5
[M+Na]+ 245.13862 158.4
[M-H]- 221.14212 159.3
[M+NH4]+ 240.18322 167.2
[M+K]+ 261.11256 152.8
[M+H-H2O]+ 205.14666 148.0
[M+HCOO]- 267.14760 170.8
[M+CH3COO]- 281.16325 181.6
[M+Na-2H]- 243.12407 162.1
[M]+ 222.14885 151.6
[M]- 222.14995 151.6
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

patents stripe