CID 497089

Chembl347535

Structural Information

Molecular Formula

C₇H₅I₃N₂O₂

SMILES

C1=CN(C(=C1)[N+](=O)[O-])CC(=C(I)I)I

InChI

InChI=1S/C7H5I3N2O2/c8-5(7(9)10)4-11-3-1-2-6(11)12(13)14/h1-3H,4H2

InChIKey

WLJBGCNGISKOSI-UHFFFAOYSA-N

Compound name

2-nitro-1-(2,3,3-triiodoprop-2-enyl)pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 529.7485 Da
Monoisotopic Mass: 3.9
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]+	530.75578	153.2
[M+Na]+	552.73772	140.9
[M-H]-	528.74122	143.4
[M+NH4]+	547.78232	156.1
[M+K]+	568.71166	152.4
[M+H-H2O]+	512.74576	144.1
[M+HCOO]-	574.74670	159.1
[M+CH3COO]-	588.76235	218.5
[M+Na-2H]-	550.72317	139.1
[M]+	529.74795	146.4
[M]-	529.74905	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe