CID 565485

1297344-72-9

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C8H12N2O2/c11-8(12)4-2-1-3-7-5-9-6-10-7/h5-6H,1-4H2,(H,9,10)(H,11,12)

InChIKey

AARXMLGCTGYZTD-UHFFFAOYSA-N

Compound name

5-(1H-imidazol-5-yl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 301
Patents: 168.08987 Da
Monoisotopic Mass: 0.6
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]+	169.09715	137.0
[M+Na]+	191.07909	143.7
[M-H]-	167.08259	134.9
[M+NH4]+	186.12369	154.9
[M+K]+	207.05303	141.3
[M+H-H2O]+	151.08713	130.0
[M+HCOO]-	213.08807	156.6
[M+CH3COO]-	227.10372	172.5
[M+Na-2H]-	189.06454	141.0
[M]+	168.08932	135.9
[M]-	168.09042	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe