CID 510723

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

Structural Information

Molecular Formula
C18H15FO5
SMILES
CC1=C(C(=CC=C1)COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O)F
InChI
InChI=1S/C18H15FO5/c1-11-4-2-6-13(17(11)19)10-24-14-7-3-5-12(8-14)15(20)9-16(21)18(22)23/h2-8H,9-10H2,1H3,(H,22,23)
InChIKey
DSPKXTNDQCOPAG-UHFFFAOYSA-N
Compound name
4-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.09036 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09764 172.4
[M+Na]+ 353.07958 179.1
[M-H]- 329.08308 176.6
[M+NH4]+ 348.12418 185.0
[M+K]+ 369.05352 176.0
[M+H-H2O]+ 313.08762 163.7
[M+HCOO]- 375.08856 191.4
[M+CH3COO]- 389.10421 208.3
[M+Na-2H]- 351.06503 171.7
[M]+ 330.08981 174.3
[M]- 330.09091 174.3
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.