CID 414683

Dtxsid00980914

Structural Information

Molecular Formula
C8H10BrN2O
SMILES
C1=CC(=C[N+](=C1)CCBr)C(=O)N
InChI
InChI=1S/C8H9BrN2O/c9-3-5-11-4-1-2-7(6-11)8(10)12/h1-2,4,6H,3,5H2,(H-,10,12)/p+1
InChIKey
AXTKWAWYDOYKEO-UHFFFAOYSA-O
Compound name
1-(2-bromoethyl)pyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.99765 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.004926 141.5
[M+Na]+ 251.986868 152.4
[M-H]- 227.990374 146.4
[M+NH4]+ 247.031473 161.2
[M+K]+ 267.960808 136.1
[M+H-H2O]+ 211.994910 143.1
[M+HCOO]- 273.995851 162.2
[M+CH3COO]- 288.011501 181.8
[M+Na-2H]- 249.972316 150.7
[M]+ 228.99710142 158.1
[M]- 228.99819858 158.1
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.