CID 53402101

3-iodo-4-phenyl-1h-pyrazole

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(NN=C2)I

InChI

InChI=1S/C9H7IN2/c10-9-8(6-11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)

InChIKey

AJCZFZMBKGJTRS-UHFFFAOYSA-N

Compound name

5-iodo-4-phenyl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 269.9654 Da
Monoisotopic Mass: 2.5
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]+	270.97268	137.0
[M+Na]+	292.95462	138.9
[M-H]-	268.95812	132.9
[M+NH4]+	287.99922	151.1
[M+K]+	308.92856	140.9
[M+H-H2O]+	252.96266	126.0
[M+HCOO]-	314.96360	154.5
[M+CH3COO]-	328.97925	146.1
[M+Na-2H]-	290.94007	131.9
[M]+	269.96485	132.3
[M]-	269.96595	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe