CID 45602081

1-(1-ethyl-1h-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one

Structural Information

Molecular Formula
C7H7F3N2O
SMILES
CCN1C=C(C=N1)C(=O)C(F)(F)F
InChI
InChI=1S/C7H7F3N2O/c1-2-12-4-5(3-11-12)6(13)7(8,9)10/h3-4H,2H2,1H3
InChIKey
GHCNDJSHSRZDCT-UHFFFAOYSA-N
Compound name
1-(1-ethylpyrazol-4-yl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.05104 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.05832 134.8
[M+Na]+ 215.04026 144.5
[M-H]- 191.04376 132.4
[M+NH4]+ 210.08486 153.6
[M+K]+ 231.01420 142.7
[M+H-H2O]+ 175.04830 126.0
[M+HCOO]- 237.04924 152.8
[M+CH3COO]- 251.06489 181.8
[M+Na-2H]- 213.02571 138.8
[M]+ 192.05049 132.1
[M]- 192.05159 132.1
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

No patent data available for this compound.