CID 145912894

2378503-60-5

Structural Information

Molecular Formula

C₈H₆F₂N₂

SMILES

C#CC1=CC=NN1C2CC2(F)F

InChI

InChI=1S/C8H6F2N2/c1-2-6-3-4-11-12(6)7-5-8(7,9)10/h1,3-4,7H,5H2

InChIKey

SKIIQYOUPILFQQ-UHFFFAOYSA-N

Compound name

1-(2,2-difluorocyclopropyl)-5-ethynylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 168.04991 Da
Monoisotopic Mass: 1.3
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]+	169.057186	124.5
[M+Na]+	191.039128	142.4
[M-H]-	167.042634	127.2
[M+NH4]+	186.083733	140.9
[M+K]+	207.013068	134.8
[M+H-H2O]+	151.047170	112.7
[M+HCOO]-	213.048111	141.8
[M+CH3COO]-	227.063761	138.1
[M+Na-2H]-	189.024576	130.7
[M]+	168.04936142	121.3
[M]-	168.05045858	121.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.