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]+ 165.027016 126.5
[M+Na]+ 187.008958 135.7
[M-H]- 163.012464 122.6
[M+NH4]+ 182.053563 145.3
[M+K]+ 202.982898 133.5
[M+H-H2O]+ 147.017000 117.9
[M+HCOO]- 209.017941 143.6
[M+CH3COO]- 223.033591 171.9
[M+Na-2H]- 184.994406 131.7
[M]+ 164.01919142 120.7
[M]- 164.02028858 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