CID 71832991

5-iodo-3-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₄H₂F₃IN₂

SMILES

C1=C(NN=C1I)C(F)(F)F

InChI

InChI=1S/C4H2F3IN2/c5-4(6,7)2-1-3(8)10-9-2/h1H,(H,9,10)

InChIKey

YBXYQFSOMKXHDQ-UHFFFAOYSA-N

Compound name

3-iodo-5-(trifluoromethyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 261.92148 Da
Monoisotopic Mass: 1.8
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]+	262.92876	127.8
[M+Na]+	284.91070	131.1
[M-H]-	260.91420	117.7
[M+NH4]+	279.95530	142.6
[M+K]+	300.88464	134.3
[M+H-H2O]+	244.91874	116.3
[M+HCOO]-	306.91968	141.0
[M+CH3COO]-	320.93533	180.1
[M+Na-2H]-	282.89615	122.1
[M]+	261.92093	120.1
[M]-	261.92203	120.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe