CID 2759003

5-(3-fluoro-4-methoxyphenyl)-5-oxopentanoic acid

Structural Information

Molecular Formula
C12H13FO4
SMILES
COC1=C(C=C(C=C1)C(=O)CCCC(=O)O)F
InChI
InChI=1S/C12H13FO4/c1-17-11-6-5-8(7-9(11)13)10(14)3-2-4-12(15)16/h5-7H,2-4H2,1H3,(H,15,16)
InChIKey
BHDQZXHNCXHMCB-UHFFFAOYSA-N
Compound name
5-(3-fluoro-4-methoxyphenyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.07979 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.087066 149.8
[M+Na]+ 263.069008 157.3
[M-H]- 239.072514 150.9
[M+NH4]+ 258.113613 166.8
[M+K]+ 279.042948 155.3
[M+H-H2O]+ 223.077050 142.9
[M+HCOO]- 285.077991 170.1
[M+CH3COO]- 299.093641 190.9
[M+Na-2H]- 261.054456 151.6
[M]+ 240.07924142 151.7
[M]- 240.08033858 151.7
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.