CID 138620

1-iodo-3,4-methylenedioxybenzene

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)I

InChI

InChI=1S/C7H5IO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2

InChIKey

NMMCBIXYIYQHCP-UHFFFAOYSA-N

Compound name

5-iodo-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 322
Patents: 247.93343 Da
Monoisotopic Mass: 2.6
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]+	248.94071	131.1
[M+Na]+	270.92265	133.5
[M-H]-	246.92615	130.0
[M+NH4]+	265.96725	148.0
[M+K]+	286.89659	139.8
[M+H-H2O]+	230.93069	123.0
[M+HCOO]-	292.93163	148.8
[M+CH3COO]-	306.94728	142.1
[M+Na-2H]-	268.90810	128.6
[M]+	247.93288	130.3
[M]-	247.93398	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe