CID 384016

Nsc673121

Structural Information

Molecular Formula
C12H8F6N2O2
SMILES
C1C(=NN(C1(C(F)(F)F)O)C(=O)C2=CC=CC=C2)C(F)(F)F
InChI
InChI=1S/C12H8F6N2O2/c13-11(14,15)8-6-10(22,12(16,17)18)20(19-8)9(21)7-4-2-1-3-5-7/h1-5,22H,6H2
InChIKey
BOCDRQDDEPQHIV-UHFFFAOYSA-N
Compound name
[5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.049 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.05628 163.9
[M+Na]+ 349.03822 173.9
[M-H]- 325.04172 159.9
[M+NH4]+ 344.08282 178.3
[M+K]+ 365.01216 169.4
[M+H-H2O]+ 309.04626 152.7
[M+HCOO]- 371.04720 174.3
[M+CH3COO]- 385.06285 200.5
[M+Na-2H]- 347.02367 166.3
[M]+ 326.04845 155.2
[M]- 326.04955 155.2
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.