CID 510724

4-[3-[(2-chloro-4-fluoro-phenyl)methoxy]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C17H12ClFO5
SMILES
C1=CC(=CC(=C1)OCC2=C(C=C(C=C2)F)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H12ClFO5/c18-14-7-12(19)5-4-11(14)9-24-13-3-1-2-10(6-13)15(20)8-16(21)17(22)23/h1-7H,8-9H2,(H,22,23)
InChIKey
NGHAIRTWECOIEH-UHFFFAOYSA-N
Compound name
4-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.03574 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.04302 172.0
[M+Na]+ 373.02496 180.1
[M-H]- 349.02846 176.4
[M+NH4]+ 368.06956 184.9
[M+K]+ 388.99890 175.4
[M+H-H2O]+ 333.03300 164.5
[M+HCOO]- 395.03394 187.1
[M+CH3COO]- 409.04959 208.9
[M+Na-2H]- 371.01041 171.8
[M]+ 350.03519 176.2
[M]- 350.03629 176.2
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.