CID 21698387

1260658-95-4

Structural Information

Molecular Formula

C₆H₆ClF₃N₂

SMILES

C1=CN(N=C1CCl)CC(F)(F)F

InChI

InChI=1S/C6H6ClF3N2/c7-3-5-1-2-12(11-5)4-6(8,9)10/h1-2H,3-4H2

InChIKey

BKOWHECXKSAYNB-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 198.01717 Da
Monoisotopic Mass: 1.7
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]+	199.024446	133.7
[M+Na]+	221.006388	144.5
[M-H]-	197.009894	130.9
[M+NH4]+	216.050993	153.1
[M+K]+	236.980328	140.6
[M+H-H2O]+	181.014430	125.1
[M+HCOO]-	243.015371	147.8
[M+CH3COO]-	257.031021	180.8
[M+Na-2H]-	218.991836	138.8
[M]+	198.01662142	132.2
[M]-	198.01771858	132.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe