CID 9894858

37441-29-5

Structural Information

Molecular Formula

C₈H₂Cl₂I₃NO₂

SMILES

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

InChI

InChI=1S/C8H2Cl2I3NO2/c9-7(15)1-3(11)2(8(10)16)5(13)6(14)4(1)12/h14H2

InChIKey

FBJVWRITWDYUAC-UHFFFAOYSA-N

Compound name

5-amino-2,4,6-triiodobenzene-1,3-dicarbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 613
Patents: 594.6597 Da
Monoisotopic Mass: 4.2
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]+	595.66698	161.4
[M+Na]+	617.64892	151.8
[M-H]-	593.65242	152.4
[M+NH4]+	612.69352	164.0
[M+K]+	633.62286	163.4
[M+H-H2O]+	577.65696	151.2
[M+HCOO]-	639.65790	161.7
[M+CH3COO]-	653.67355	230.2
[M+Na-2H]-	615.63437	144.7
[M]+	594.65915	157.7
[M]-	594.66025	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe