CID 15322614

198348-94-6

Structural Information

Molecular Formula
C12H9F3N2O
SMILES
CC(=O)N1C(=CC(=N1)C2=CC=CC=C2)C(F)(F)F
InChI
InChI=1S/C12H9F3N2O/c1-8(18)17-11(12(13,14)15)7-10(16-17)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
ZXYHOZFIJPZMTE-UHFFFAOYSA-N
Compound name
1-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

254.0667 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.073976 151.6
[M+Na]+ 277.055918 161.6
[M-H]- 253.059424 152.6
[M+NH4]+ 272.100523 167.9
[M+K]+ 293.029858 157.6
[M+H-H2O]+ 237.063960 141.5
[M+HCOO]- 299.064901 169.5
[M+CH3COO]- 313.080551 192.8
[M+Na-2H]- 275.041366 154.6
[M]+ 254.06615142 148.7
[M]- 254.06724858 148.7
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