CID 75508689

1-(2,6-difluorophenyl)-4-methyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C11H8F2N2O2
SMILES
CC1=CN(N=C1C(=O)O)C2=C(C=CC=C2F)F
InChI
InChI=1S/C11H8F2N2O2/c1-6-5-15(14-9(6)11(16)17)10-7(12)3-2-4-8(10)13/h2-5H,1H3,(H,16,17)
InChIKey
BBFINTHADPSYBZ-UHFFFAOYSA-N
Compound name
1-(2,6-difluorophenyl)-4-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.05539 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.06267 146.6
[M+Na]+ 261.04461 157.7
[M-H]- 237.04811 148.1
[M+NH4]+ 256.08921 163.2
[M+K]+ 277.01855 153.6
[M+H-H2O]+ 221.05265 137.6
[M+HCOO]- 283.05359 166.2
[M+CH3COO]- 297.06924 189.9
[M+Na-2H]- 259.03006 148.1
[M]+ 238.05484 145.6
[M]- 238.05594 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.