CID 3561

Haloprogin

Structural Information

Molecular Formula

C₉H₄Cl₃IO

SMILES

C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI

InChI

InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2

InChIKey

CTETYYAZBPJBHE-UHFFFAOYSA-N

Compound name

1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 58
References: 11224
Patents: 359.83725 Da
Monoisotopic Mass: 4.6
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]+	360.844526	147.2
[M+Na]+	382.826468	154.7
[M-H]-	358.829974	142.7
[M+NH4]+	377.871073	160.2
[M+K]+	398.800408	152.1
[M+H-H2O]+	342.834510	136.1
[M+HCOO]-	404.835451	149.4
[M+CH3COO]-	418.851101	205.2
[M+Na-2H]-	380.811916	140.6
[M]+	359.83670142	144.4
[M]-	359.83779858	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe