CID 9118386

Methyl 3-aminobutanoate hydrochloride

Structural Information

Molecular Formula

C₅H₁₁NO₂

SMILES

C[C@@H](CC(=O)OC)N

InChI

InChI=1S/C5H11NO2/c1-4(6)3-5(7)8-2/h4H,3,6H2,1-2H3/t4-/m0/s1

InChIKey

SJQZRROQIBFBPS-BYPYZUCNSA-N

Compound name

methyl (3S)-3-aminobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 558
Patents: 117.07898 Da
Monoisotopic Mass: -0.5
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]+	118.08626	124.5
[M+Na]+	140.06820	131.2
[M-H]-	116.07170	124.6
[M+NH4]+	135.11280	146.5
[M+K]+	156.04214	132.0
[M+H-H2O]+	100.07624	119.8
[M+HCOO]-	162.07718	147.7
[M+CH3COO]-	176.09283	172.3
[M+Na-2H]-	138.05365	128.6
[M]+	117.07843	124.3
[M]-	117.07953	124.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe