CID 497093

Chembl152414

Structural Information

Molecular Formula

C₁₀H₈Cl₂I₃NO₂

SMILES

CCOC(=O)C1=CN(C(=C1Cl)Cl)CC(=C(I)I)I

InChI

InChI=1S/C10H8Cl2I3NO2/c1-2-18-10(17)5-3-16(8(12)7(5)11)4-6(13)9(14)15/h3H,2,4H2,1H3

InChIKey

PDHYAMARSSNDMV-UHFFFAOYSA-N

Compound name

ethyl 4,5-dichloro-1-(2,3,3-triiodoprop-2-enyl)pyrrole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 624.7066 Da
Monoisotopic Mass: 5.6
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]+	625.71388	159.2
[M+Na]+	647.69582	148.9
[M-H]-	623.69932	149.4
[M+NH4]+	642.74042	161.7
[M+K]+	663.66976	160.4
[M+H-H2O]+	607.70386	148.6
[M+HCOO]-	669.70480	158.4
[M+CH3COO]-	683.72045	230.8
[M+Na-2H]-	645.68127	142.2
[M]+	624.70605	156.9
[M]-	624.70715	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe