CID 497084

Chembl152419

Structural Information

Molecular Formula

C₁₁H₁₂INO

SMILES

CC1=CN(C(=C1C(=O)C)C)CC#CI

InChI

InChI=1S/C11H12INO/c1-8-7-13(6-4-5-12)9(2)11(8)10(3)14/h7H,6H2,1-3H3

InChIKey

CCSJRGMPBOKRGC-UHFFFAOYSA-N

Compound name

1-[1-(3-iodoprop-2-ynyl)-2,4-dimethylpyrrol-3-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 300.99637 Da
Monoisotopic Mass: 2.1
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]+	302.00365	146.9
[M+Na]+	323.98559	151.7
[M-H]-	299.98909	142.0
[M+NH4]+	319.03019	160.7
[M+K]+	339.95953	153.1
[M+H-H2O]+	283.99363	132.1
[M+HCOO]-	345.99457	159.5
[M+CH3COO]-	360.01022	201.0
[M+Na-2H]-	321.97104	137.2
[M]+	300.99582	141.6
[M]-	300.99692	141.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.