CID 12412284

1188265-13-5

Structural Information

Molecular Formula

SMILES

C1COC2=C(O1)C=CC=C2I

InChI

InChI=1S/C8H7IO2/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3H,4-5H2

InChIKey

AMHRMPQYBWNDML-UHFFFAOYSA-N

Compound name

5-iodo-2,3-dihydro-1,4-benzodioxine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 261.94907 Da
Monoisotopic Mass: 2.3
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]+	262.956346	135.4
[M+Na]+	284.938288	136.4
[M-H]-	260.941794	133.9
[M+NH4]+	279.982893	149.9
[M+K]+	300.912228	142.8
[M+H-H2O]+	244.946330	126.2
[M+HCOO]-	306.947271	150.7
[M+CH3COO]-	320.962921	145.3
[M+Na-2H]-	282.923736	133.9
[M]+	261.94852142	132.8
[M]-	261.94961858	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe