CID 65591

Propoxate

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₂

SMILES

CCCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2

InChI

InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3

InChIKey

LKGPZAQFNYKISK-UHFFFAOYSA-N

Compound name

propyl 3-(1-phenylethyl)imidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 74
Patents: 258.13684 Da
Monoisotopic Mass: 3.6
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]+	259.14412	160.8
[M+Na]+	281.12606	172.8
[M+NH4]+	276.17066	167.6
[M+K]+	297.10000	168.5
[M-H]-	257.12956	162.6
[M+Na-2H]-	279.11151	167.5
[M]+	258.13629	162.8
[M]-	258.13739	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe