CID 2474321

5-chloro-1-(4-fluorophenyl)-3-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H8ClFN2O2
SMILES
CC1=NN(C(=C1C(=O)O)Cl)C2=CC=C(C=C2)F
InChI
InChI=1S/C11H8ClFN2O2/c1-6-9(11(16)17)10(12)15(14-6)8-4-2-7(13)3-5-8/h2-5H,1H3,(H,16,17)
InChIKey
HFVCCRIZAJWJSW-UHFFFAOYSA-N
Compound name
5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.02583 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.03311 149.9
[M+Na]+ 277.01505 161.6
[M-H]- 253.01855 152.5
[M+NH4]+ 272.05965 166.7
[M+K]+ 292.98899 156.2
[M+H-H2O]+ 237.02309 142.2
[M+HCOO]- 299.02403 165.8
[M+CH3COO]- 313.03968 190.9
[M+Na-2H]- 275.00050 151.5
[M]+ 254.02528 151.9
[M]- 254.02638 151.9
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.