CID 53892809

2,2,2-trifluoro-1-(1h-pyrazol-5-yl)ethan-1-one

Structural Information

Molecular Formula
C5H3F3N2O
SMILES
C1=C(NN=C1)C(=O)C(F)(F)F
InChI
InChI=1S/C5H3F3N2O/c6-5(7,8)4(11)3-1-2-9-10-3/h1-2H,(H,9,10)
InChIKey
HRRHIOCEIKYIJX-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

164.01974 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.02702 126.5
[M+Na]+ 187.00896 135.7
[M-H]- 163.01246 122.6
[M+NH4]+ 182.05356 145.3
[M+K]+ 202.98290 133.5
[M+H-H2O]+ 147.01700 117.9
[M+HCOO]- 209.01794 143.6
[M+CH3COO]- 223.03359 171.9
[M+Na-2H]- 184.99441 131.7
[M]+ 164.01919 120.7
[M]- 164.02029 120.7
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