CID 23138011

170726-96-2

Structural Information

Molecular Formula

C₅H₁₁NO₃

SMILES

COC(=O)CC(CN)O

InChI

InChI=1S/C5H11NO3/c1-9-5(8)2-4(7)3-6/h4,7H,2-3,6H2,1H3

InChIKey

QUTSKIWJUHDULC-UHFFFAOYSA-N

Compound name

methyl 4-amino-3-hydroxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 217
Patents: 133.0739 Da
Monoisotopic Mass: -1.5
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]+	134.08118	127.9
[M+Na]+	156.06312	134.1
[M-H]-	132.06662	126.5
[M+NH4]+	151.10772	148.5
[M+K]+	172.03706	134.5
[M+H-H2O]+	116.07116	123.1
[M+HCOO]-	178.07210	149.8
[M+CH3COO]-	192.08775	171.8
[M+Na-2H]-	154.04857	131.5
[M]+	133.07335	127.3
[M]-	133.07445	127.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe