CID 145874395

2375261-56-4

Structural Information

Molecular Formula

C₆H₃F₆IN₂O

SMILES

C1=C(C=NN1C(C(OC(F)(F)F)F)(F)F)I

InChI

InChI=1S/C6H3F6IN2O/c7-4(16-6(10,11)12)5(8,9)15-2-3(13)1-14-15/h1-2,4H

InChIKey

LGIFDWPHDHRFKP-UHFFFAOYSA-N

Compound name

4-iodo-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 359.91943 Da
Monoisotopic Mass: 3.1
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]+	360.92671	145.9
[M+Na]+	382.90865	149.0
[M-H]-	358.91215	133.7
[M+NH4]+	377.95325	157.4
[M+K]+	398.88259	152.6
[M+H-H2O]+	342.91669	131.8
[M+HCOO]-	404.91763	154.7
[M+CH3COO]-	418.93328	199.5
[M+Na-2H]-	380.89410	138.1
[M]+	359.91888	137.3
[M]-	359.91998	137.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.