CID 19619407

1006434-30-5

Structural Information

Molecular Formula

C₇H₇F₃N₂O

SMILES

CC(=O)C1=CC(=NN1C)C(F)(F)F

InChI

InChI=1S/C7H7F3N2O/c1-4(13)5-3-6(7(8,9)10)11-12(5)2/h3H,1-2H3

InChIKey

VGYXGSWKLZXQRB-UHFFFAOYSA-N

Compound name

1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 192.05104 Da
Monoisotopic Mass: 1.2
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]+	193.058316	134.2
[M+Na]+	215.040258	144.9
[M-H]-	191.043764	132.2
[M+NH4]+	210.084863	153.4
[M+K]+	231.014198	143.1
[M+H-H2O]+	175.048300	125.8
[M+HCOO]-	237.049241	152.3
[M+CH3COO]-	251.064891	182.9
[M+Na-2H]-	213.025706	137.6
[M]+	192.05049142	131.9
[M]-	192.05158858	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe