CID 3050286

Methyl 1h-imidazole-1-heptanoate

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₂

SMILES

COC(=O)CCCCCCN1C=CN=C1

InChI

InChI=1S/C11H18N2O2/c1-15-11(14)6-4-2-3-5-8-13-9-7-12-10-13/h7,9-10H,2-6,8H2,1H3

InChIKey

DEXZIFVYYLEWAJ-UHFFFAOYSA-N

Compound name

methyl 7-imidazol-1-ylheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 210.13683 Da
Monoisotopic Mass: 1.4
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]+	211.144106	149.6
[M+Na]+	233.126048	156.0
[M-H]-	209.129554	149.8
[M+NH4]+	228.170653	167.3
[M+K]+	249.099988	154.6
[M+H-H2O]+	193.134090	141.6
[M+HCOO]-	255.135031	171.2
[M+CH3COO]-	269.150681	186.1
[M+Na-2H]-	231.111496	153.0
[M]+	210.13628142	153.3
[M]-	210.13737858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe