CID 497081

Chembl152858

Structural Information

Molecular Formula

C₇H₅IN₂O₂

SMILES

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

InChI

InChI=1S/C7H5IN2O2/c8-3-1-4-9-5-2-7(6-9)10(11)12/h2,5-6H,4H2

InChIKey

WFLWEWKICPJOBO-UHFFFAOYSA-N

Compound name

1-(3-iodoprop-2-ynyl)-3-nitropyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 275.93958 Da
Monoisotopic Mass: 1.5
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]+	276.94686	149.7
[M+Na]+	298.92880	153.2
[M-H]-	274.93230	144.4
[M+NH4]+	293.97340	162.9
[M+K]+	314.90274	151.8
[M+H-H2O]+	258.93684	138.0
[M+HCOO]-	320.93778	164.4
[M+CH3COO]-	334.95343	188.4
[M+Na-2H]-	296.91425	143.8
[M]+	275.93903	141.1
[M]-	275.94013	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe