CID 62387192

3-amino-2-[(oxan-4-yl)methyl]propanoic acid hydrochloride

Structural Information

Molecular Formula

C₉H₁₇NO₃

SMILES

C1COCCC1CC(CN)C(=O)O

InChI

InChI=1S/C9H17NO3/c10-6-8(9(11)12)5-7-1-3-13-4-2-7/h7-8H,1-6,10H2,(H,11,12)

InChIKey

MFSGRTBIYFKOKF-UHFFFAOYSA-N

Compound name

2-(aminomethyl)-3-(oxan-4-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 187.12085 Da
Monoisotopic Mass: -2.5
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]+	188.128126	143.9
[M+Na]+	210.110068	146.6
[M-H]-	186.113574	145.0
[M+NH4]+	205.154673	160.3
[M+K]+	226.084008	146.7
[M+H-H2O]+	170.118110	137.7
[M+HCOO]-	232.119051	160.8
[M+CH3COO]-	246.134701	181.1
[M+Na-2H]-	208.095516	146.2
[M]+	187.12030142	138.7
[M]-	187.12139858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe