CID 19619552

1-(2,2,2-trifluoroethyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₆H₅F₃N₂O

SMILES

C1=C(C=NN1CC(F)(F)F)C=O

InChI

InChI=1S/C6H5F3N2O/c7-6(8,9)4-11-2-5(3-12)1-10-11/h1-3H,4H2

InChIKey

VQPTUBCFXLQPOY-UHFFFAOYSA-N

Compound name

1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 178.0354 Da
Monoisotopic Mass: 0.7
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]+	179.04268	139.1
[M+Na]+	201.02462	147.1
[M+NH4]+	196.06922	143.7
[M+K]+	216.99856	144.4
[M-H]-	177.02812	133.9
[M+Na-2H]-	199.01007	141.9
[M]+	178.03485	138.3
[M]-	178.03595	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe