CID 53302064

1094484-55-5

Structural Information

Molecular Formula

C₆H₆F₂N₂O

SMILES

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

InChI

InChI=1S/C6H6F2N2O/c1-10-2-4(3-11)5(9-10)6(7)8/h2-3,6H,1H3

InChIKey

NNHXBZAWJIBFFE-UHFFFAOYSA-N

Compound name

3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 160.04482 Da
Monoisotopic Mass: 0.4
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]+	161.05210	133.1
[M+Na]+	183.03404	142.8
[M+NH4]+	178.07864	138.9
[M+K]+	199.00798	139.9
[M-H]-	159.03754	129.9
[M+Na-2H]-	181.01949	136.5
[M]+	160.04427	133.1
[M]-	160.04537	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe