CID 121602944

3-(4-iodophenyl)-1h-pyrazole

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC=NN2)I

InChI

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

InChIKey

WPKJHQJJFLJCCT-UHFFFAOYSA-N

Compound name

5-(4-iodophenyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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]+	270.972676	137.0
[M+Na]+	292.954618	138.9
[M-H]-	268.958124	132.9
[M+NH4]+	287.999223	151.1
[M+K]+	308.928558	140.9
[M+H-H2O]+	252.962660	126.0
[M+HCOO]-	314.963601	154.5
[M+CH3COO]-	328.979251	146.1
[M+Na-2H]-	290.940066	131.9
[M]+	269.96485142	132.3
[M]-	269.96594858	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe