CID 3323163

3-(2-amino-2-carboxyethyl)-1-methylpyridin-1-ium hydrochloride chloride

Structural Information

Molecular Formula
C9H13N2O2
SMILES
C[N+]1=CC=CC(=C1)CC(C(=O)O)N
InChI
InChI=1S/C9H12N2O2/c1-11-4-2-3-7(6-11)5-8(10)9(12)13/h2-4,6,8H,5,10H2,1H3/p+1
InChIKey
KGWLTLVMGZDZJW-UHFFFAOYSA-O
Compound name
2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

181.0977 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.104976 138.9
[M+Na]+ 204.086918 145.6
[M-H]- 180.090424 139.9
[M+NH4]+ 199.131523 156.1
[M+K]+ 220.060858 138.2
[M+H-H2O]+ 164.094960 135.3
[M+HCOO]- 226.095901 159.5
[M+CH3COO]- 240.111551 174.4
[M+Na-2H]- 202.072366 145.2
[M]+ 181.09715142 135.7
[M]- 181.09824858 135.7
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