CID 18614

Methyl 4-aminobutanoate

Structural Information

Molecular Formula

C₅H₁₁NO₂

SMILES

COC(=O)CCCN

InChI

InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3

InChIKey

KVQGGLZHHFGHPU-UHFFFAOYSA-N

Compound name

methyl 4-aminobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 2245
Patents: 117.07898 Da
Monoisotopic Mass: -0.2
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]+	118.086256	124.0
[M+Na]+	140.068198	130.9
[M-H]-	116.071704	123.9
[M+NH4]+	135.112803	146.1
[M+K]+	156.042138	131.3
[M+H-H2O]+	100.076240	119.2
[M+HCOO]-	162.077181	148.2
[M+CH3COO]-	176.092831	171.4
[M+Na-2H]-	138.053646	129.4
[M]+	117.07843142	124.5
[M]-	117.07952858	124.5

Literature stripe

literature stripe

Patent stripe

patents stripe