CID 66022758

1803606-04-3

Structural Information

Molecular Formula
C11H8ClF3N2O
SMILES
C1=CC(=CC=C1CN2C(=O)C=C(N2)C(F)(F)F)Cl
InChI
InChI=1S/C11H8ClF3N2O/c12-8-3-1-7(2-4-8)6-17-10(18)5-9(16-17)11(13,14)15/h1-5,16H,6H2
InChIKey
JHFQPDCCDGJOFI-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0277 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03498 153.5
[M+Na]+ 299.01692 165.2
[M-H]- 275.02042 153.1
[M+NH4]+ 294.06152 169.3
[M+K]+ 314.99086 158.2
[M+H-H2O]+ 259.02496 144.0
[M+HCOO]- 321.02590 166.4
[M+CH3COO]- 335.04155 192.0
[M+Na-2H]- 297.00237 156.4
[M]+ 276.02715 151.4
[M]- 276.02825 151.4
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.