CID 90884073

3-iodo-4-chloro-1h-pyrazole

Structural Information

Molecular Formula

C₃H₂ClIN₂

SMILES

C1=NNC(=C1Cl)I

InChI

InChI=1S/C3H2ClIN2/c4-2-1-6-7-3(2)5/h1H,(H,6,7)

InChIKey

JDOWQLJELKZSSL-UHFFFAOYSA-N

Compound name

4-chloro-5-iodo-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 227.89513 Da
Monoisotopic Mass: 1.5
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]+	228.90241	121.4
[M+Na]+	250.88435	125.1
[M-H]-	226.88785	114.6
[M+NH4]+	245.92895	138.2
[M+K]+	266.85829	127.6
[M+H-H2O]+	210.89239	112.4
[M+HCOO]-	272.89333	134.9
[M+CH3COO]-	286.90898	173.5
[M+Na-2H]-	248.86980	116.6
[M]+	227.89458	118.7
[M]-	227.89568	118.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe