CID 3007445

Chembl26722

Structural Information

Molecular Formula

C₁₄H₁₆N₂O

SMILES

CCCOC1=CC=CC=C1C(=C)N2C=CN=C2

InChI

InChI=1S/C14H16N2O/c1-3-10-17-14-7-5-4-6-13(14)12(2)16-9-8-15-11-16/h4-9,11H,2-3,10H2,1H3

InChIKey

BESPVPRECSRBAX-UHFFFAOYSA-N

Compound name

1-[1-(2-propoxyphenyl)ethenyl]imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 228.12627 Da
Monoisotopic Mass: 3.0
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]+	229.13355	152.5
[M+Na]+	251.11549	160.0
[M-H]-	227.11899	156.4
[M+NH4]+	246.16009	169.5
[M+K]+	267.08943	156.4
[M+H-H2O]+	211.12353	143.8
[M+HCOO]-	273.12447	174.5
[M+CH3COO]-	287.14012	190.4
[M+Na-2H]-	249.10094	156.1
[M]+	228.12572	153.9
[M]-	228.12682	153.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.