CID 38945

Tocainide

Structural Information

Molecular Formula

C₁₁H₁₆N₂O

SMILES

CC1=C(C(=CC=C1)C)NC(=O)C(C)N

InChI

InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)

InChIKey

BUJAGSGYPOAWEI-UHFFFAOYSA-N

Compound name

2-amino-N-(2,6-dimethylphenyl)propanamide

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 442
References: 9395
Patents: 192.12627 Da
Monoisotopic Mass: 0.8
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]+	193.13355	144.5
[M+Na]+	215.11549	151.0
[M-H]-	191.11899	148.0
[M+NH4]+	210.16009	163.5
[M+K]+	231.08943	149.1
[M+H-H2O]+	175.12353	138.3
[M+HCOO]-	237.12447	168.2
[M+CH3COO]-	251.14012	191.1
[M+Na-2H]-	213.10094	147.1
[M]+	192.12572	142.7
[M]-	192.12682	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe