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: 41
Patents: 254.0667 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	255.07398	151.6
[M+Na]+	277.05592	161.6
[M-H]-	253.05942	152.6
[M+NH4]+	272.10052	167.9
[M+K]+	293.02986	157.6
[M+H-H2O]+	237.06396	141.5
[M+HCOO]-	299.06490	169.5
[M+CH3COO]-	313.08055	192.8
[M+Na-2H]-	275.04137	154.6
[M]+	254.06615	148.7
[M]-	254.06725	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe