CID 16773342

94626-62-7

Structural Information

Molecular Formula

C₉H₁₇NO₃

SMILES

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

InChI

InChI=1S/C9H17NO3/c1-5(2)7(9(12)13)10-8(11)6(3)4/h5-7H,1-4H3,(H,10,11)(H,12,13)

InChIKey

MNBMMCWNGWCVPX-UHFFFAOYSA-N

Compound name

3-methyl-2-(2-methylpropanoylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 187.12085 Da
Monoisotopic Mass: 0.0
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]+	188.12813	144.7
[M+Na]+	210.11007	148.9
[M-H]-	186.11357	143.4
[M+NH4]+	205.15467	163.1
[M+K]+	226.08401	149.6
[M+H-H2O]+	170.11811	139.6
[M+HCOO]-	232.11905	163.2
[M+CH3COO]-	246.13470	186.5
[M+Na-2H]-	208.09552	143.5
[M]+	187.12030	144.0
[M]-	187.12140	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe