CID 497144

Chembl358185

Structural Information

Molecular Formula

C₈H₁₁I₃N₄O

SMILES

CCOCCC1=NN=NN1CC(=C(I)I)I

InChI

InChI=1S/C8H11I3N4O/c1-2-16-4-3-7-12-13-14-15(7)5-6(9)8(10)11/h2-5H2,1H3

InChIKey

MJHSDRWIIBFWHX-UHFFFAOYSA-N

Compound name

5-(2-ethoxyethyl)-1-(2,3,3-triiodoprop-2-enyl)tetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 559.8067 Da
Monoisotopic Mass: 3.2
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]+	560.81398	145.4
[M+Na]+	582.79592	133.9
[M-H]-	558.79942	133.1
[M+NH4]+	577.84052	146.0
[M+K]+	598.76986	147.6
[M+H-H2O]+	542.80396	132.5
[M+HCOO]-	604.80490	148.8
[M+CH3COO]-	618.82055	225.5
[M+Na-2H]-	580.78137	131.6
[M]+	559.80615	141.7
[M]-	559.80725	141.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.