CID 53750520

2416228-91-4

Structural Information

Molecular Formula

C₆H₁₃NO₂

SMILES

CC(C)(CC(=O)O)NC

InChI

InChI=1S/C6H13NO2/c1-6(2,7-3)4-5(8)9/h7H,4H2,1-3H3,(H,8,9)

InChIKey

DATUYMNWNNZRBD-UHFFFAOYSA-N

Compound name

3-methyl-3-(methylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 131.09464 Da
Monoisotopic Mass: -2.4
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]+	132.10192	128.3
[M+Na]+	154.08386	134.7
[M-H]-	130.08736	127.5
[M+NH4]+	149.12846	149.4
[M+K]+	170.05780	134.7
[M+H-H2O]+	114.09190	124.2
[M+HCOO]-	176.09284	149.7
[M+CH3COO]-	190.10849	173.5
[M+Na-2H]-	152.06931	134.4
[M]+	131.09409	127.8
[M]-	131.09519	127.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe