CID 222905

5458-99-1

Structural Information

Molecular Formula

C₅H₁₁NO₃

SMILES

C(CNCCO)C(=O)O

InChI

InChI=1S/C5H11NO3/c7-4-3-6-2-1-5(8)9/h6-7H,1-4H2,(H,8,9)

InChIKey

PPDDDJFBMYJHBK-UHFFFAOYSA-N

Compound name

3-(2-hydroxyethylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 115
Patents: 133.0739 Da
Monoisotopic Mass: -3.7
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]+	134.081176	127.3
[M+Na]+	156.063118	133.2
[M-H]-	132.066624	124.8
[M+NH4]+	151.107723	147.4
[M+K]+	172.037058	132.5
[M+H-H2O]+	116.071160	122.6
[M+HCOO]-	178.072101	149.3
[M+CH3COO]-	192.087751	169.6
[M+Na-2H]-	154.048566	132.7
[M]+	133.07335142	126.5
[M]-	133.07444858	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe