CID 165745421

1245087-44-8

Structural Information

Molecular Formula
C11H8F2N2O2
SMILES
CN1C(=CC(=N1)C2=CC(=CC(=C2)F)F)C(=O)O
InChI
InChI=1S/C11H8F2N2O2/c1-15-10(11(16)17)5-9(14-15)6-2-7(12)4-8(13)3-6/h2-5H,1H3,(H,16,17)
InChIKey
QAXPUIMJUYDOCS-UHFFFAOYSA-N
Compound name
3-(3,5-difluorophenyl)-1-methylpyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.05539 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.062666 146.6
[M+Na]+ 261.044608 157.7
[M-H]- 237.048114 148.1
[M+NH4]+ 256.089213 163.2
[M+K]+ 277.018548 153.6
[M+H-H2O]+ 221.052650 137.6
[M+HCOO]- 283.053591 166.2
[M+CH3COO]- 297.069241 189.9
[M+Na-2H]- 259.030056 148.1
[M]+ 238.05484142 145.6
[M]- 238.05593858 145.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.