CID 109002

1h-imidazole-1-hexanoic acid, epsilon-oxo-

Structural Information

Molecular Formula

C₉H₁₂N₂O₃

SMILES

C1=CN(C=N1)C(=O)CCCCC(=O)O

InChI

InChI=1S/C9H12N2O3/c12-8(11-6-5-10-7-11)3-1-2-4-9(13)14/h5-7H,1-4H2,(H,13,14)

InChIKey

FEDLMADKMHOMPF-UHFFFAOYSA-N

Compound name

6-imidazol-1-yl-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 196.0848 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]+	197.092076	143.0
[M+Na]+	219.074018	149.8
[M-H]-	195.077524	142.3
[M+NH4]+	214.118623	160.4
[M+K]+	235.047958	148.4
[M+H-H2O]+	179.082060	135.7
[M+HCOO]-	241.083001	163.2
[M+CH3COO]-	255.098651	179.5
[M+Na-2H]-	217.059466	145.8
[M]+	196.08425142	144.2
[M]-	196.08534858	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe