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]+ 199.02445 133.7
[M+Na]+ 221.00639 144.5
[M-H]- 197.00989 130.9
[M+NH4]+ 216.05099 153.1
[M+K]+ 236.98033 140.6
[M+H-H2O]+ 181.01443 125.1
[M+HCOO]- 243.01537 147.8
[M+CH3COO]- 257.03102 180.8
[M+Na-2H]- 218.99184 138.8
[M]+ 198.01662 132.2
[M]- 198.01772 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