CID 7020092

4216-91-5

Structural Information

Molecular Formula

C₈H₁₃N₃O₂

SMILES

CN1C=C(N=C1)C[C@@H](C(=O)OC)N

InChI

InChI=1S/C8H13N3O2/c1-11-4-6(10-5-11)3-7(9)8(12)13-2/h4-5,7H,3,9H2,1-2H3/t7-/m0/s1

InChIKey

PQEAVIKJSKOOHN-ZETCQYMHSA-N

Compound name

methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 114
Patents: 183.10077 Da
Monoisotopic Mass: -0.7
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]+	184.10805	140.1
[M+Na]+	206.08999	148.9
[M+NH4]+	201.13459	146.1
[M+K]+	222.06393	147.3
[M-H]-	182.09349	139.2
[M+Na-2H]-	204.07544	143.5
[M]+	183.10022	140.6
[M]-	183.10132	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe