CID 45080742

2,2,2-trifluoro-1-(1h-pyrazol-4-yl)ethanone

Structural Information

Molecular Formula
C5H3F3N2O
SMILES
C1=C(C=NN1)C(=O)C(F)(F)F
InChI
InChI=1S/C5H3F3N2O/c6-5(7,8)4(11)3-1-9-10-2-3/h1-2H,(H,9,10)
InChIKey
FQCODTFGJBGMLQ-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(1H-pyrazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.01974 Da
Monoisotopic Mass

1.0
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

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Patent stripe

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