CID 63754238

2,2,2-trifluoro-1-[1-(propan-2-yl)-1h-pyrazol-4-yl]ethan-1-one

Structural Information

Molecular Formula
C8H9F3N2O
SMILES
CC(C)N1C=C(C=N1)C(=O)C(F)(F)F
InChI
InChI=1S/C8H9F3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3
InChIKey
JAVDJDQEDRNTQR-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

206.0667 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.07398 139.2
[M+Na]+ 229.05592 148.3
[M-H]- 205.05942 136.7
[M+NH4]+ 224.10052 157.4
[M+K]+ 245.02986 146.7
[M+H-H2O]+ 189.06396 130.3
[M+HCOO]- 251.06490 155.9
[M+CH3COO]- 265.08055 185.6
[M+Na-2H]- 227.04137 141.6
[M]+ 206.06615 136.2
[M]- 206.06725 136.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.