CID 57440995

1414962-92-7

Structural Information

Molecular Formula

C₆H₅F₃N₂O

SMILES

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

InChI

InChI=1S/C6H5F3N2O/c1-11-4(3-12)2-5(10-11)6(7,8)9/h2-3H,1H3

InChIKey

CADUHCIARDLTEA-UHFFFAOYSA-N

Compound name

2-methyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 178.0354 Da
Monoisotopic Mass: 0.9
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]+	179.04268	139.7
[M+Na]+	201.02462	148.1
[M+NH4]+	196.06922	144.3
[M+K]+	216.99856	145.5
[M-H]-	177.02812	134.6
[M+Na-2H]-	199.01007	142.3
[M]+	178.03485	139.0
[M]-	178.03595	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe