CID 497167

Chembl152504

Structural Information

Molecular Formula

C₁₀H₅Cl₂IN₄

SMILES

C1=C(C=C(C=C1Cl)Cl)C2=NN(N=N2)CC#CI

InChI

InChI=1S/C10H5Cl2IN4/c11-8-4-7(5-9(12)6-8)10-14-16-17(15-10)3-1-2-13/h4-6H,3H2

InChIKey

XAMOZIKSRWGSCD-UHFFFAOYSA-N

Compound name

5-(3,5-dichlorophenyl)-2-(3-iodoprop-2-ynyl)tetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 377.8936 Da
Monoisotopic Mass: 4.1
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]+	378.90088	147.8
[M+Na]+	400.88282	154.4
[M-H]-	376.88632	139.8
[M+NH4]+	395.92742	155.6
[M+K]+	416.85676	152.0
[M+H-H2O]+	360.89086	129.4
[M+HCOO]-	422.89180	150.0
[M+CH3COO]-	436.90745	153.8
[M+Na-2H]-	398.86827	140.8
[M]+	377.89305	142.8
[M]-	377.89415	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe