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]+ 207.073976 139.2
[M+Na]+ 229.055918 148.3
[M-H]- 205.059424 136.7
[M+NH4]+ 224.100523 157.4
[M+K]+ 245.029858 146.7
[M+H-H2O]+ 189.063960 130.3
[M+HCOO]- 251.064901 155.9
[M+CH3COO]- 265.080551 185.6
[M+Na-2H]- 227.041366 141.6
[M]+ 206.06615142 136.2
[M]- 206.06724858 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.