CID 3086493

K-4299

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

C1CN=C(N1)CCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C12H14N2O2/c1-3-10-11(16-8-15-10)7-9(1)2-4-12-13-5-6-14-12/h1,3,7H,2,4-6,8H2,(H,13,14)

InChIKey

DVLMUIORAMSEIA-UHFFFAOYSA-N

Compound name

2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.10553 Da
Monoisotopic Mass: 0.9
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]+	219.112806	146.3
[M+Na]+	241.094748	153.6
[M-H]-	217.098254	150.9
[M+NH4]+	236.139353	163.0
[M+K]+	257.068688	152.3
[M+H-H2O]+	201.102790	139.4
[M+HCOO]-	263.103731	164.3
[M+CH3COO]-	277.119381	158.6
[M+Na-2H]-	239.080196	150.8
[M]+	218.10498142	145.9
[M]-	218.10607858	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.