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

8
Patents

238.05539 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.06267 147.0
[M+Na]+ 261.04461 155.9
[M-H]- 237.04811 147.8
[M+NH4]+ 256.08921 162.8
[M+K]+ 277.01855 152.3
[M+H-H2O]+ 221.05265 137.5
[M+HCOO]- 283.05359 165.5
[M+CH3COO]- 297.06924 188.3
[M+Na-2H]- 259.03006 148.7
[M]+ 238.05484 144.5
[M]- 238.05594 144.5
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

patents stripe