CID 17854535

4-(chloromethyl)-1-(2,2,2-trifluoroethyl)-1h-pyrazole

Structural Information

Molecular Formula
C6H6ClF3N2
SMILES
C1=C(C=NN1CC(F)(F)F)CCl
InChI
InChI=1S/C6H6ClF3N2/c7-1-5-2-11-12(3-5)4-6(8,9)10/h2-3H,1,4H2
InChIKey
MUMSZXKOXYYEGV-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

198.01717 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe