CID 510625

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

Structural Information

Molecular Formula
C18H12FNO5
SMILES
C1=CC(=CC(=C1)OCC2=C(C=C(C=C2)F)C#N)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H12FNO5/c19-14-5-4-12(13(6-14)9-20)10-25-15-3-1-2-11(7-15)16(21)8-17(22)18(23)24/h1-7H,8,10H2,(H,23,24)
InChIKey
YUFRPWRSYHORKD-UHFFFAOYSA-N
Compound name
4-[3-[(2-cyano-4-fluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

341.06995 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07723 178.8
[M+Na]+ 364.05917 187.6
[M-H]- 340.06267 181.7
[M+NH4]+ 359.10377 189.4
[M+K]+ 380.03311 182.9
[M+H-H2O]+ 324.06721 163.7
[M+HCOO]- 386.06815 194.4
[M+CH3COO]- 400.08380 218.8
[M+Na-2H]- 362.04462 177.6
[M]+ 341.06940 175.0
[M]- 341.07050 175.0
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