CID 6485707

957513-84-7

Structural Information

Molecular Formula

C₈H₁₀F₂N₂O₂

SMILES

CC1=CC(=NN1C(C)C(=O)O)C(F)F

InChI

InChI=1S/C8H10F2N2O2/c1-4-3-6(7(9)10)11-12(4)5(2)8(13)14/h3,5,7H,1-2H3,(H,13,14)

InChIKey

OFPDXUOHYXDFMV-UHFFFAOYSA-N

Compound name

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.07103 Da
Monoisotopic Mass: 1.4
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]+	205.078306	139.7
[M+Na]+	227.060248	148.4
[M-H]-	203.063754	137.4
[M+NH4]+	222.104853	157.3
[M+K]+	243.034188	146.9
[M+H-H2O]+	187.068290	131.6
[M+HCOO]-	249.069231	156.8
[M+CH3COO]-	263.084881	184.7
[M+Na-2H]-	225.045696	139.5
[M]+	204.07048142	137.9
[M]-	204.07157858	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe