CID 12159107

5-(methylcarbamoyl)pentanoic acid

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

CNC(=O)CCCCC(=O)O

InChI

InChI=1S/C7H13NO3/c1-8-6(9)4-2-3-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)

InChIKey

GWSSURYRYDYOGR-UHFFFAOYSA-N

Compound name

6-(methylamino)-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 159.08954 Da
Monoisotopic Mass: -0.3
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	135.2
[M+Na]+	182.078758	140.8
[M-H]-	158.082264	133.9
[M+NH4]+	177.123363	154.9
[M+K]+	198.052698	140.5
[M+H-H2O]+	142.086800	130.1
[M+HCOO]-	204.087741	157.3
[M+CH3COO]-	218.103391	177.6
[M+Na-2H]-	180.064206	138.8
[M]+	159.08899142	135.6
[M]-	159.09008858	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe