CID 3086487

K-4011

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

C1CN=C(N1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C11H12N2O2/c1-2-9-10(15-7-14-9)5-8(1)6-11-12-3-4-13-11/h1-2,5H,3-4,6-7H2,(H,12,13)

InChIKey

ZMRDIMNPBUPLPJ-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.08987 Da
Monoisotopic Mass: 0.8
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]+	205.097146	141.7
[M+Na]+	227.079088	149.4
[M-H]-	203.082594	146.5
[M+NH4]+	222.123693	159.0
[M+K]+	243.053028	148.3
[M+H-H2O]+	187.087130	134.9
[M+HCOO]-	249.088071	160.0
[M+CH3COO]-	263.103721	154.4
[M+Na-2H]-	225.064536	146.7
[M]+	204.08932142	141.0
[M]-	204.09041858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.