CID 5057876

4-(diethylcarbamoyl)butanoic acid

Structural Information

Molecular Formula

C₉H₁₇NO₃

SMILES

CCN(CC)C(=O)CCCC(=O)O

InChI

InChI=1S/C9H17NO3/c1-3-10(4-2)8(11)6-5-7-9(12)13/h3-7H2,1-2H3,(H,12,13)

InChIKey

XYMWLIJFLBQNMI-UHFFFAOYSA-N

Compound name

5-(diethylamino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 187.12085 Da
Monoisotopic Mass: 0.2
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]+	188.12813	144.0
[M+Na]+	210.11007	149.1
[M-H]-	186.11357	144.0
[M+NH4]+	205.15467	163.4
[M+K]+	226.08401	149.6
[M+H-H2O]+	170.11811	138.5
[M+HCOO]-	232.11905	166.0
[M+CH3COO]-	246.13470	187.1
[M+Na-2H]-	208.09552	146.0
[M]+	187.12030	146.6
[M]-	187.12140	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe