CID 16769765

1396967-33-1

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₂

SMILES

CC(C)C(C(=O)O)NCC1=CN=CC=C1

InChI

InChI=1S/C11H16N2O2/c1-8(2)10(11(14)15)13-7-9-4-3-5-12-6-9/h3-6,8,10,13H,7H2,1-2H3,(H,14,15)

InChIKey

IAJYKFWSMDDAEH-UHFFFAOYSA-N

Compound name

3-methyl-2-(pyridin-3-ylmethylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 208.12119 Da
Monoisotopic Mass: -1.1
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]+	209.12847	148.1
[M+Na]+	231.11041	152.8
[M-H]-	207.11391	148.6
[M+NH4]+	226.15501	164.2
[M+K]+	247.08435	151.2
[M+H-H2O]+	191.11845	141.0
[M+HCOO]-	253.11939	167.9
[M+CH3COO]-	267.13504	188.1
[M+Na-2H]-	229.09586	151.4
[M]+	208.12064	146.9
[M]-	208.12174	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe