CID 119053480

1-ethyl-5-fluoro-3-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H9FN2O2
SMILES
CCN1C(=C(C(=N1)C)C(=O)O)F
InChI
InChI=1S/C7H9FN2O2/c1-3-10-6(8)5(7(11)12)4(2)9-10/h3H2,1-2H3,(H,11,12)
InChIKey
YSHKCSUPBXMWAB-UHFFFAOYSA-N
Compound name
1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.0648 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.07208 132.3
[M+Na]+ 195.05402 142.9
[M-H]- 171.05752 131.7
[M+NH4]+ 190.09862 151.8
[M+K]+ 211.02796 141.1
[M+H-H2O]+ 155.06206 125.5
[M+HCOO]- 217.06300 152.8
[M+CH3COO]- 231.07865 178.3
[M+Na-2H]- 193.03947 134.9
[M]+ 172.06425 132.9
[M]- 172.06535 132.9
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.