CID 57609540

1125828-32-1

Structural Information

Molecular Formula
C12H8ClF3N2O
SMILES
CC1=CC=NN1C2=C(C=CC(=C2)Cl)C(=O)C(F)(F)F
InChI
InChI=1S/C12H8ClF3N2O/c1-7-4-5-17-18(7)10-6-8(13)2-3-9(10)11(19)12(14,15)16/h2-6H,1H3
InChIKey
DPXBCYTZBHTXIX-UHFFFAOYSA-N
Compound name
1-[4-chloro-2-(5-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

288.0277 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03498 161.8
[M+Na]+ 311.01692 172.3
[M+NH4]+ 306.06152 166.8
[M+K]+ 326.99086 168.5
[M-H]- 287.02042 159.0
[M+Na-2H]- 309.00237 166.5
[M]+ 288.02715 162.5
[M]- 288.02825 162.5
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