CID 497085

Chembl152766

Structural Information

Molecular Formula

C₁₃H₇Cl₂IN₂O₂

SMILES

C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CN(C=C2Cl)CC#CI

InChI

InChI=1S/C13H7Cl2IN2O2/c14-11-4-1-3-9(13(11)18(19)20)10-7-17(6-2-5-16)8-12(10)15/h1,3-4,7-8H,6H2

InChIKey

FHANEJMEHCZUBO-UHFFFAOYSA-N

Compound name

3-chloro-4-(3-chloro-2-nitrophenyl)-1-(3-iodoprop-2-ynyl)pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 419.89294 Da
Monoisotopic Mass: 4.4
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]+	420.90022	181.2
[M+Na]+	442.88216	186.5
[M-H]-	418.88566	177.3
[M+NH4]+	437.92676	190.6
[M+K]+	458.85610	179.9
[M+H-H2O]+	402.89020	169.7
[M+HCOO]-	464.89114	186.9
[M+CH3COO]-	478.90679	209.5
[M+Na-2H]-	440.86761	171.7
[M]+	419.89239	175.6
[M]-	419.89349	175.6

Literature stripe

literature stripe

Patent stripe

patents stripe