CID 497123

Chembl358845

Structural Information

Molecular Formula

C₉H₁₃IN₄

SMILES

CCCCCC1=NN=NN1CC#CI

InChI

InChI=1S/C9H13IN4/c1-2-3-4-6-9-11-12-13-14(9)8-5-7-10/h2-4,6,8H2,1H3

InChIKey

RXGXLDHWITVOSJ-UHFFFAOYSA-N

Compound name

1-(3-iodoprop-2-ynyl)-5-pentyltetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 304.0185 Da
Monoisotopic Mass: 2.9
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]+	305.02578	139.0
[M+Na]+	327.00772	142.0
[M-H]-	303.01122	128.9
[M+NH4]+	322.05232	148.4
[M+K]+	342.98166	144.3
[M+H-H2O]+	287.01576	120.7
[M+HCOO]-	349.01670	148.8
[M+CH3COO]-	363.03235	199.5
[M+Na-2H]-	324.99317	132.6
[M]+	304.01795	133.4
[M]-	304.01905	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe