CID 3055389

Imidazole-1-butyric acid, ethyl ester

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CCOC(=O)CCCN1C=CN=C1

InChI

InChI=1S/C9H14N2O2/c1-2-13-9(12)4-3-6-11-7-5-10-8-11/h5,7-8H,2-4,6H2,1H3

InChIKey

RDNHWIOBCYOAMM-UHFFFAOYSA-N

Compound name

ethyl 4-imidazol-1-ylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 55
Patents: 182.10553 Da
Monoisotopic Mass: 0.5
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]+	183.11281	140.4
[M+Na]+	205.09475	147.7
[M-H]-	181.09825	140.9
[M+NH4]+	200.13935	159.3
[M+K]+	221.06869	146.8
[M+H-H2O]+	165.10279	132.8
[M+HCOO]-	227.10373	162.7
[M+CH3COO]-	241.11938	180.1
[M+Na-2H]-	203.08020	144.9
[M]+	182.10498	143.4
[M]-	182.10608	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe