CID 68753735

Ethyl 2-(4-cyano-1h-imidazol-1-yl)acetate

Structural Information

Molecular Formula

C₈H₉N₃O₂

SMILES

CCOC(=O)CN1C=C(N=C1)C#N

InChI

InChI=1S/C8H9N3O2/c1-2-13-8(12)5-11-4-7(3-9)10-6-11/h4,6H,2,5H2,1H3

InChIKey

RICHBBLPKXJZLP-UHFFFAOYSA-N

Compound name

ethyl 2-(4-cyanoimidazol-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 179.06947 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]+	180.07675	138.1
[M+Na]+	202.05869	148.2
[M+NH4]+	197.10329	141.2
[M+K]+	218.03263	142.1
[M-H]-	178.06219	130.1
[M+Na-2H]-	200.04414	140.1
[M]+	179.06892	136.1
[M]-	179.07002	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe