CID 10867083

181289-15-6

Structural Information

Molecular Formula

C₉H₁₇NO₃

SMILES

CC(C)CC(CC(=O)N)CC(=O)O

InChI

InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)

InChIKey

NPDKTSLVWGFPQG-UHFFFAOYSA-N

Compound name

3-(2-amino-2-oxoethyl)-5-methylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 462
Patents: 187.12085 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]+	188.128126	145.3
[M+Na]+	210.110068	149.6
[M-H]-	186.113574	143.3
[M+NH4]+	205.154673	163.4
[M+K]+	226.084008	149.4
[M+H-H2O]+	170.118110	140.0
[M+HCOO]-	232.119051	164.1
[M+CH3COO]-	246.134701	185.6
[M+Na-2H]-	208.095516	144.2
[M]+	187.12030142	144.2
[M]-	187.12139858	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe