CID 25203763

(2,6-difluoro-4-hydroxyphenyl)pyruvate

Structural Information

Molecular Formula
C9H6F2O4
SMILES
C1=C(C=C(C(=C1F)CC(=O)C(=O)O)F)O
InChI
InChI=1S/C9H6F2O4/c10-6-1-4(12)2-7(11)5(6)3-8(13)9(14)15/h1-2,12H,3H2,(H,14,15)
InChIKey
STRRCIVAFFJFDV-UHFFFAOYSA-N
Compound name
3-(2,6-difluoro-4-hydroxyphenyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.02342 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.030696 138.2
[M+Na]+ 239.012638 147.5
[M-H]- 215.016144 137.4
[M+NH4]+ 234.057243 155.6
[M+K]+ 254.986578 144.9
[M+H-H2O]+ 199.020680 131.5
[M+HCOO]- 261.021621 156.9
[M+CH3COO]- 275.037271 183.5
[M+Na-2H]- 236.998086 139.8
[M]+ 216.02287142 136.3
[M]- 216.02396858 136.3
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.