CID 298510

3-(aminomethyl)pyridin-1-ium-1-olate dihydrochloride

Structural Information

Molecular Formula

SMILES

C1=CC(=C[N+](=C1)[O-])CN

InChI

InChI=1S/C6H8N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H,4,7H2

InChIKey

OBULFLYPLSCKRW-UHFFFAOYSA-N

Compound name

(1-oxidopyridin-1-ium-3-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 105
Patents: 124.06366 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	125.070936	121.6
[M+Na]+	147.052878	129.9
[M-H]-	123.056384	122.6
[M+NH4]+	142.097483	141.3
[M+K]+	163.026818	123.3
[M+H-H2O]+	107.060920	120.7
[M+HCOO]-	169.061861	145.7
[M+CH3COO]-	183.077511	162.0
[M+Na-2H]-	145.038326	131.5
[M]+	124.06311142	117.5
[M]-	124.06420858	117.5

Literature stripe

literature stripe

Patent stripe

patents stripe