CID 497141

Chembl156620

Structural Information

Molecular Formula

C₉H₁₃I₃N₄

SMILES

CCCCCC1=NN=NN1CC(=C(I)I)I

InChI

InChI=1S/C9H13I3N4/c1-2-3-4-5-8-13-14-15-16(8)6-7(10)9(11)12/h2-6H2,1H3

InChIKey

QPXGLXBUNPUNRO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 557.8274 Da
Monoisotopic Mass: 4.9
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]+	558.83468	144.6
[M+Na]+	580.81662	132.9
[M-H]-	556.82012	132.1
[M+NH4]+	575.86122	145.3
[M+K]+	596.79056	146.1
[M+H-H2O]+	540.82466	131.6
[M+HCOO]-	602.82560	147.7
[M+CH3COO]-	616.84125	226.1
[M+Na-2H]-	578.80207	130.6
[M]+	557.82685	140.3
[M]-	557.82795	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe