CID 21728907

4-(dimethylcarbamoyl)butanoic acid

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

CN(C)C(=O)CCCC(=O)O

InChI

InChI=1S/C7H13NO3/c1-8(2)6(9)4-3-5-7(10)11/h3-5H2,1-2H3,(H,10,11)

InChIKey

IFPUIUKCHWNXJK-UHFFFAOYSA-N

Compound name

5-(dimethylamino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 159.08954 Da
Monoisotopic Mass: -0.5
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]+	160.096816	134.7
[M+Na]+	182.078758	140.5
[M-H]-	158.082264	135.0
[M+NH4]+	177.123363	155.1
[M+K]+	198.052698	141.6
[M+H-H2O]+	142.086800	129.5
[M+HCOO]-	204.087741	157.3
[M+CH3COO]-	218.103391	181.1
[M+Na-2H]-	180.064206	137.6
[M]+	159.08899142	136.4
[M]-	159.09008858	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe