CID 129892185

2171990-19-3

Structural Information

Molecular Formula

C₈H₁₀F₂N₂O₂

SMILES

CC(C)N1C(=CC(=N1)C(F)F)C(=O)O

InChI

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

InChIKey

XLMYCOFHQKWHPN-UHFFFAOYSA-N

Compound name

5-(difluoromethyl)-2-propan-2-ylpyrazole-3-carboxylic 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]+	205.07831	139.7
[M+Na]+	227.06025	148.4
[M-H]-	203.06375	137.4
[M+NH4]+	222.10485	157.3
[M+K]+	243.03419	146.9
[M+H-H2O]+	187.06829	131.6
[M+HCOO]-	249.06923	156.8
[M+CH3COO]-	263.08488	184.7
[M+Na-2H]-	225.04570	139.5
[M]+	204.07048	137.9
[M]-	204.07158	137.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.