CID 562171

Alpha-aminooxy-beta-phenylpropanoate

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

C1=CC=C(C=C1)CC(C(=O)O)ON

InChI

InChI=1S/C9H11NO3/c10-13-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)

InChIKey

BRKLOAHUJZWUQQ-UHFFFAOYSA-N

Compound name

2-aminooxy-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 13
References: 62
Patents: 181.0739 Da
Monoisotopic Mass: -1.4
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]+	182.08118	137.9
[M+Na]+	204.06312	143.6
[M-H]-	180.06662	139.6
[M+NH4]+	199.10772	156.2
[M+K]+	220.03706	142.3
[M+H-H2O]+	164.07116	131.8
[M+HCOO]-	226.07210	160.3
[M+CH3COO]-	240.08775	179.9
[M+Na-2H]-	202.04857	142.3
[M]+	181.07335	136.5
[M]-	181.07445	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe