CID 145867428

3-(2-amino-2-carboxyethyl)pyridin-1-ium-1-olate hydrochloride

Structural Information

Molecular Formula
C8H10N2O3
SMILES
C1=CC(=C[N+](=C1)[O-])CC(C(=O)O)N
InChI
InChI=1S/C8H10N2O3/c9-7(8(11)12)4-6-2-1-3-10(13)5-6/h1-3,5,7H,4,9H2,(H,11,12)
InChIKey
FKMNCVRWARRUMR-UHFFFAOYSA-N
Compound name
2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

182.06914 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.07642 136.2
[M+Na]+ 205.05836 142.7
[M-H]- 181.06186 135.6
[M+NH4]+ 200.10296 152.4
[M+K]+ 221.03230 135.9
[M+H-H2O]+ 165.06640 134.8
[M+HCOO]- 227.06734 156.8
[M+CH3COO]- 241.08299 169.9
[M+Na-2H]- 203.04381 142.2
[M]+ 182.06859 131.6
[M]- 182.06969 131.6
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

patents stripe