CID 3041834

Triiodoresorcinol

Structural Information

Molecular Formula

C₆H₃I₃O₂

SMILES

C1=C(C(=C(C(=C1I)I)O)I)O

InChI

InChI=1S/C6H3I3O2/c7-2-1-3(10)5(9)6(11)4(2)8/h1,10-11H

InChIKey

LKYUVIRAUFDUTN-UHFFFAOYSA-N

Compound name

2,4,5-triiodobenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 487.7267 Da
Monoisotopic Mass: 3.2
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]+	488.73398	150.3
[M+Na]+	510.71592	139.5
[M-H]-	486.71942	139.8
[M+NH4]+	505.76052	153.9
[M+K]+	526.68986	153.0
[M+H-H2O]+	470.72396	139.1
[M+HCOO]-	532.72490	155.0
[M+CH3COO]-	546.74055	215.9
[M+Na-2H]-	508.70137	135.8
[M]+	487.72615	144.2
[M]-	487.72725	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe