CID 125737

1-carboxyheptylimidazole

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₂

SMILES

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

InChI

InChI=1S/C11H18N2O2/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13/h7,9-10H,1-6,8H2,(H,14,15)

InChIKey

OUQGDTNNZRAKIB-UHFFFAOYSA-N

Compound name

8-imidazol-1-yloctanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 60
Patents: 210.13683 Da
Monoisotopic Mass: 1.6
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]+	211.14411	149.9
[M+Na]+	233.12605	155.8
[M-H]-	209.12955	148.6
[M+NH4]+	228.17065	166.8
[M+K]+	249.09999	153.5
[M+H-H2O]+	193.13409	142.1
[M+HCOO]-	255.13503	170.0
[M+CH3COO]-	269.15068	184.1
[M+Na-2H]-	231.11150	152.8
[M]+	210.13628	151.8
[M]-	210.13738	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe