CID 510731

Benzenebutanoic acid, 3-[(3-fluorophenyl)methoxy]-a,g-dioxo-

Structural Information

Molecular Formula
C17H13FO5
SMILES
C1=CC(=CC(=C1)F)COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H13FO5/c18-13-5-1-3-11(7-13)10-23-14-6-2-4-12(8-14)15(19)9-16(20)17(21)22/h1-8H,9-10H2,(H,21,22)
InChIKey
OROZMZUSSFXCCK-UHFFFAOYSA-N
Compound name
4-[3-[(3-fluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0747 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08198 168.5
[M+Na]+ 339.06392 174.7
[M-H]- 315.06742 172.5
[M+NH4]+ 334.10852 181.4
[M+K]+ 355.03786 171.7
[M+H-H2O]+ 299.07196 159.7
[M+HCOO]- 361.07290 187.8
[M+CH3COO]- 375.08855 204.1
[M+Na-2H]- 337.04937 169.0
[M]+ 316.07415 169.6
[M]- 316.07525 169.6
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.