CID 497121

Chembl153455

Structural Information

Molecular Formula

C₈H₁₁IN₄

SMILES

CC(C)CC1=NN=NN1CC#CI

InChI

InChI=1S/C8H11IN4/c1-7(2)6-8-10-11-12-13(8)5-3-4-9/h7H,5-6H2,1-2H3

InChIKey

ABCGEZPJCVOOAO-UHFFFAOYSA-N

Compound name

1-(3-iodoprop-2-ynyl)-5-(2-methylpropyl)tetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 290.00284 Da
Monoisotopic Mass: 2.2
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]+	291.01012	135.7
[M+Na]+	312.99206	138.9
[M-H]-	288.99556	126.0
[M+NH4]+	308.03666	145.5
[M+K]+	328.96600	141.8
[M+H-H2O]+	273.00010	117.7
[M+HCOO]-	335.00104	145.0
[M+CH3COO]-	349.01669	197.7
[M+Na-2H]-	310.97751	128.7
[M]+	290.00229	129.3
[M]-	290.00339	129.3

Literature stripe

literature stripe

Patent stripe

patents stripe