CID 4280146

2-acetamido-2-allylmalonic acid

Structural Information

Molecular Formula

C₈H₁₁NO₅

SMILES

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

InChI

InChI=1S/C8H11NO5/c1-3-4-8(6(11)12,7(13)14)9-5(2)10/h3H,1,4H2,2H3,(H,9,10)(H,11,12)(H,13,14)

InChIKey

ABOLLNJXLFDZSK-UHFFFAOYSA-N

Compound name

2-acetamido-2-prop-2-enylpropanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 201.06372 Da
Monoisotopic Mass: -0.1
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]+	202.070996	141.2
[M+Na]+	224.052938	146.6
[M-H]-	200.056444	138.7
[M+NH4]+	219.097543	158.2
[M+K]+	240.026878	146.0
[M+H-H2O]+	184.060980	136.7
[M+HCOO]-	246.061921	159.8
[M+CH3COO]-	260.077571	181.9
[M+Na-2H]-	222.038386	143.8
[M]+	201.06317142	140.5
[M]-	201.06426858	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe