CID 68841077

Schembl3923669

Structural Information

Molecular Formula

C₁₀H₅FIN₃

SMILES

C1=C(C=C(C=C1N2C=C(C=N2)I)F)C#N

InChI

InChI=1S/C10H5FIN3/c11-8-1-7(4-13)2-10(3-8)15-6-9(12)5-14-15/h1-3,5-6H

InChIKey

PHLZBLAYCJPOKA-UHFFFAOYSA-N

Compound name

3-fluoro-5-(4-iodopyrazol-1-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 312.95123 Da
Monoisotopic Mass: 2.4
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]+	313.95851	143.1
[M+Na]+	335.94045	148.7
[M-H]-	311.94395	138.7
[M+NH4]+	330.98505	154.8
[M+K]+	351.91439	149.0
[M+H-H2O]+	295.94849	124.9
[M+HCOO]-	357.94943	157.4
[M+CH3COO]-	371.96508	151.0
[M+Na-2H]-	333.92590	136.9
[M]+	312.95068	135.4
[M]-	312.95178	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe