CID 497099

Chembl153257

Structural Information

Molecular Formula

C₆H₄IN₃O₂

SMILES

C1=C(N=CN1CC#CI)[N+](=O)[O-]

InChI

InChI=1S/C6H4IN3O2/c7-2-1-3-9-4-6(8-5-9)10(11)12/h4-5H,3H2

InChIKey

SDQJROUZPNXFTA-UHFFFAOYSA-N

Compound name

1-(3-iodoprop-2-ynyl)-4-nitroimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 276.9348 Da
Monoisotopic Mass: 0.8
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]+	277.94208	145.3
[M+Na]+	299.92402	148.8
[M-H]-	275.92752	138.7
[M+NH4]+	294.96862	157.2
[M+K]+	315.89796	148.0
[M+H-H2O]+	259.93206	132.7
[M+HCOO]-	321.93300	159.1
[M+CH3COO]-	335.94865	188.2
[M+Na-2H]-	297.90947	140.3
[M]+	276.93425	136.6
[M]-	276.93535	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe