CID 1238616

1-methyl-3-(trifluoromethyl)-1h-pyrazol-5-ol

Structural Information

Molecular Formula

C₅H₅F₃N₂O

SMILES

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

InChI

InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2,9H,1H3

InChIKey

WQRHIGNAKDJJKN-UHFFFAOYSA-N

Compound name

2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 420
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	135.6
[M+Na]+	189.02462	143.7
[M+NH4]+	184.06922	140.0
[M+K]+	204.99856	141.6
[M-H]-	165.02812	130.1
[M+Na-2H]-	187.01007	137.9
[M]+	166.03485	134.7
[M]-	166.03595	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe