CID 414683

63906-09-2

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]+ 230.00493 141.5
[M+Na]+ 251.98687 152.4
[M-H]- 227.99037 146.4
[M+NH4]+ 247.03147 161.2
[M+K]+ 267.96081 136.1
[M+H-H2O]+ 211.99491 143.1
[M+HCOO]- 273.99585 162.2
[M+CH3COO]- 288.01150 181.8
[M+Na-2H]- 249.97232 150.7
[M]+ 228.99710 158.1
[M]- 228.99820 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.