CID 298510

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

Structural Information

Molecular Formula
C6H8N2O
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

115
Patents

124.06366 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.07094 121.6
[M+Na]+ 147.05288 129.9
[M-H]- 123.05638 122.6
[M+NH4]+ 142.09748 141.3
[M+K]+ 163.02682 123.3
[M+H-H2O]+ 107.06092 120.7
[M+HCOO]- 169.06186 145.7
[M+CH3COO]- 183.07751 162.0
[M+Na-2H]- 145.03833 131.5
[M]+ 124.06311 117.5
[M]- 124.06421 117.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe