CID 518566

1481-02-3

Structural Information

Molecular Formula

C₅H₅F₃N₂O

SMILES

CN1C(=O)CC(=N1)C(F)(F)F

InChI

InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2H2,1H3

InChIKey

SYHYFYSGUQRNRS-UHFFFAOYSA-N

Compound name

2-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 51
Patents: 166.0354 Da
Monoisotopic Mass: 0.8
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]+	167.04268	127.2
[M+Na]+	189.02462	137.9
[M-H]-	165.02812	124.9
[M+NH4]+	184.06922	147.3
[M+K]+	204.99856	136.4
[M+H-H2O]+	149.03266	118.9
[M+HCOO]-	211.03360	145.4
[M+CH3COO]-	225.04925	176.4
[M+Na-2H]-	187.01007	131.7
[M]+	166.03485	123.3
[M]-	166.03595	123.3

Literature stripe

literature stripe

Patent stripe

patents stripe