CID 10877965

1-[1-methyl-3-(trifluoromethyl)-1h-pyrazol-4-yl]ethan-1-one

Structural Information

Molecular Formula
C7H7F3N2O
SMILES
CC(=O)C1=CN(N=C1C(F)(F)F)C
InChI
InChI=1S/C7H7F3N2O/c1-4(13)5-3-12(2)11-6(5)7(8,9)10/h3H,1-2H3
InChIKey
BXPYXUULYZZKNA-UHFFFAOYSA-N
Compound name
1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

192.05104 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.058316 134.2
[M+Na]+ 215.040258 144.9
[M-H]- 191.043764 132.2
[M+NH4]+ 210.084863 153.4
[M+K]+ 231.014198 143.1
[M+H-H2O]+ 175.048300 125.8
[M+HCOO]- 237.049241 152.3
[M+CH3COO]- 251.064891 182.9
[M+Na-2H]- 213.025706 137.6
[M]+ 192.05049142 131.9
[M]- 192.05158858 131.9
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