CID 71279742

5,6-dichloro-3-iodo-1h-indazole

Structural Information

Molecular Formula

C₇H₃Cl₂IN₂

SMILES

C1=C(C(=CC2=NNC(=C21)I)Cl)Cl

InChI

InChI=1S/C7H3Cl2IN2/c8-4-1-3-6(2-5(4)9)11-12-7(3)10/h1-2H,(H,11,12)

InChIKey

SMVSNRUXCYESPW-UHFFFAOYSA-N

Compound name

5,6-dichloro-3-iodo-2H-indazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 311.8718 Da
Monoisotopic Mass: 3.5
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]+	312.87908	134.1
[M+Na]+	334.86102	140.7
[M-H]-	310.86452	128.2
[M+NH4]+	329.90562	149.7
[M+K]+	350.83496	140.0
[M+H-H2O]+	294.86906	125.5
[M+HCOO]-	356.87000	142.9
[M+CH3COO]-	370.88565	144.0
[M+Na-2H]-	332.84647	129.7
[M]+	311.87125	134.8
[M]-	311.87235	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe