CID 24212019

916792-08-0

Structural Information

Molecular Formula
C8H5F4NO2
SMILES
C(CC(=O)O)C1=C(C(=NC(=C1F)F)F)F
InChI
InChI=1S/C8H5F4NO2/c9-5-3(1-2-4(14)15)6(10)8(12)13-7(5)11/h1-2H2,(H,14,15)
InChIKey
JMKYZXITFXJYBO-UHFFFAOYSA-N
Compound name
3-(2,3,5,6-tetrafluoro-4-pyridinyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

223.02563 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.032906 138.3
[M+Na]+ 246.014848 149.6
[M-H]- 222.018354 135.1
[M+NH4]+ 241.059453 155.2
[M+K]+ 261.988788 146.0
[M+H-H2O]+ 206.022890 129.0
[M+HCOO]- 268.023831 155.7
[M+CH3COO]- 282.039481 188.2
[M+Na-2H]- 244.000296 140.2
[M]+ 223.02508142 134.8
[M]- 223.02617858 134.8
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

patents stripe