CID 497142

Chembl156619

Structural Information

Molecular Formula

C₁₁H₁₇I₃N₄

SMILES

CCCCCCCC1=NN=NN1CC(=C(I)I)I

InChI

InChI=1S/C11H17I3N4/c1-2-3-4-5-6-7-10-15-16-17-18(10)8-9(12)11(13)14/h2-8H2,1H3

InChIKey

OFJGJFOCLUFJCV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 585.8587 Da
Monoisotopic Mass: 6.0
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]+	586.86598	152.3
[M+Na]+	608.84792	140.1
[M-H]-	584.85142	139.6
[M+NH4]+	603.89252	152.3
[M+K]+	624.82186	153.0
[M+H-H2O]+	568.85596	139.1
[M+HCOO]-	630.85690	154.9
[M+CH3COO]-	644.87255	229.5
[M+Na-2H]-	606.83337	137.5
[M]+	585.85815	148.3
[M]-	585.85925	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe