CID 54185808

2731007-02-4

Structural Information

Molecular Formula

C₆H₁₃NO₃

SMILES

COC(=O)C(CCCN)O

InChI

InChI=1S/C6H13NO3/c1-10-6(9)5(8)3-2-4-7/h5,8H,2-4,7H2,1H3

InChIKey

PFAGIFZZQMMRHI-UHFFFAOYSA-N

Compound name

methyl 5-amino-2-hydroxypentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 147.08954 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]+	148.096816	132.6
[M+Na]+	170.078758	138.3
[M-H]-	146.082264	130.9
[M+NH4]+	165.123363	152.6
[M+K]+	186.052698	138.5
[M+H-H2O]+	130.086800	127.5
[M+HCOO]-	192.087741	154.1
[M+CH3COO]-	206.103391	174.8
[M+Na-2H]-	168.064206	135.6
[M]+	147.08899142	132.3
[M]-	147.09008858	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe