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

0
Patents

181.0977 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.10498 138.9
[M+Na]+ 204.08692 145.6
[M-H]- 180.09042 139.9
[M+NH4]+ 199.13152 156.1
[M+K]+ 220.06086 138.2
[M+H-H2O]+ 164.09496 135.3
[M+HCOO]- 226.09590 159.5
[M+CH3COO]- 240.11155 174.4
[M+Na-2H]- 202.07237 145.2
[M]+ 181.09715 135.7
[M]- 181.09825 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