CID 115013975

5-fluoro-1-(propan-2-yl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H9FN2O2
SMILES
CC(C)N1C(=C(C=N1)C(=O)O)F
InChI
InChI=1S/C7H9FN2O2/c1-4(2)10-6(8)5(3-9-10)7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
MCWWNHCOEUXJLJ-UHFFFAOYSA-N
Compound name
5-fluoro-1-propan-2-ylpyrazole-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]+ 173.072076 132.9
[M+Na]+ 195.054018 142.3
[M-H]- 171.057524 132.0
[M+NH4]+ 190.098623 152.0
[M+K]+ 211.027958 141.0
[M+H-H2O]+ 155.062060 125.8
[M+HCOO]- 217.063001 152.4
[M+CH3COO]- 231.078651 178.0
[M+Na-2H]- 193.039466 135.0
[M]+ 172.06425142 132.5
[M]- 172.06534858 132.5
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

No patent data available for this compound.