CID 55127868

5-(difluoromethyl)-1-phenyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₈F₂N₂O₂

SMILES

C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)C(F)F

InChI

InChI=1S/C11H8F2N2O2/c12-10(13)9-8(11(16)17)6-14-15(9)7-4-2-1-3-5-7/h1-6,10H,(H,16,17)

InChIKey

QCVJEOPZSCVJBZ-UHFFFAOYSA-N

Compound name

5-(difluoromethyl)-1-phenylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 238.05539 Da
Monoisotopic Mass: 2.1
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]+	239.062666	147.0
[M+Na]+	261.044608	155.9
[M-H]-	237.048114	147.8
[M+NH4]+	256.089213	162.8
[M+K]+	277.018548	152.3
[M+H-H2O]+	221.052650	137.5
[M+HCOO]-	283.053591	165.5
[M+CH3COO]-	297.069241	188.3
[M+Na-2H]-	259.030056	148.7
[M]+	238.05484142	144.5
[M]-	238.05593858	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe