CID 510635

4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C17H12F2O5
SMILES
C1=CC(=CC(=C1)OCC2=C(C=CC=C2F)F)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H12F2O5/c18-13-5-2-6-14(19)12(13)9-24-11-4-1-3-10(7-11)15(20)8-16(21)17(22)23/h1-7H,8-9H2,(H,22,23)
InChIKey
GXKNJZWPDPPFJA-UHFFFAOYSA-N
Compound name
4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.06528 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07256 170.9
[M+Na]+ 357.05450 178.1
[M-H]- 333.05800 173.8
[M+NH4]+ 352.09910 183.3
[M+K]+ 373.02844 174.7
[M+H-H2O]+ 317.06254 161.3
[M+HCOO]- 379.06348 189.1
[M+CH3COO]- 393.07913 208.0
[M+Na-2H]- 355.03995 170.1
[M]+ 334.06473 171.3
[M]- 334.06583 171.3
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.