CID 338260

4-(2,6-dimethylanilino)-4-oxobutanoic acid

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

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

InChI

InChI=1S/C12H15NO3/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)

InChIKey

ANORGLROOXVGGO-UHFFFAOYSA-N

Compound name

4-(2,6-dimethylanilino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 5
Patents: 221.1052 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]+	222.11248	149.1
[M+Na]+	244.09442	155.8
[M-H]-	220.09792	151.6
[M+NH4]+	239.13902	166.7
[M+K]+	260.06836	153.7
[M+H-H2O]+	204.10246	143.1
[M+HCOO]-	266.10340	171.3
[M+CH3COO]-	280.11905	190.5
[M+Na-2H]-	242.07987	151.6
[M]+	221.10465	149.8
[M]-	221.10575	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe