CID 4962215

2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1h-pyrazol-3-yl]acetic acid

Structural Information

Molecular Formula
C11H9FN2O3
SMILES
C1=CC(=CC=C1N2C(=O)C=C(N2)CC(=O)O)F
InChI
InChI=1S/C11H9FN2O3/c12-7-1-3-9(4-2-7)14-10(15)5-8(13-14)6-11(16)17/h1-5,13H,6H2,(H,16,17)
InChIKey
JNCFCIGQLXICBZ-UHFFFAOYSA-N
Compound name
2-[2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.05972 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.06700 147.2
[M+Na]+ 259.04894 157.0
[M-H]- 235.05244 148.4
[M+NH4]+ 254.09354 162.8
[M+K]+ 275.02288 152.5
[M+H-H2O]+ 219.05698 139.0
[M+HCOO]- 281.05792 166.7
[M+CH3COO]- 295.07357 184.9
[M+Na-2H]- 257.03439 149.5
[M]+ 236.05917 145.7
[M]- 236.06027 145.7
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.