CID 59398486

2361425-75-2

Structural Information

Molecular Formula

C₇H₈F₂N₂O₂

SMILES

CC1=NN(C(=C1)C(=O)O)CC(F)F

InChI

InChI=1S/C7H8F2N2O2/c1-4-2-5(7(12)13)11(10-4)3-6(8)9/h2,6H,3H2,1H3,(H,12,13)

InChIKey

ARRNSBAFVNFHST-UHFFFAOYSA-N

Compound name

2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 190.05539 Da
Monoisotopic Mass: 1.3
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]+	191.06267	135.2
[M+Na]+	213.04461	144.5
[M-H]-	189.04811	132.8
[M+NH4]+	208.08921	153.4
[M+K]+	229.01855	142.8
[M+H-H2O]+	173.05265	127.1
[M+HCOO]-	235.05359	153.6
[M+CH3COO]-	249.06924	180.7
[M+Na-2H]-	211.03006	136.6
[M]+	190.05484	133.6
[M]-	190.05594	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe