CID 3051439

3-hydroxymethyl-1-methylpyridinium bromide acetate (ester)

Structural Information

Molecular Formula
C9H12NO2
SMILES
CC(=O)OCC1=C[N+](=CC=C1)C
InChI
InChI=1S/C9H12NO2/c1-8(11)12-7-9-4-3-5-10(2)6-9/h3-6H,7H2,1-2H3/q+1
InChIKey
WOWOEPQERRFBRI-UHFFFAOYSA-N
Compound name
(1-methylpyridin-1-ium-3-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.0868 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.09408 132.5
[M+Na]+ 189.07602 147.6
[M+NH4]+ 184.12062 141.6
[M+K]+ 205.04996 142.2
[M-H]- 165.07952 135.5
[M+Na-2H]- 187.06147 140.4
[M]+ 166.08625 135.8
[M]- 166.08735 135.8
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.