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]+ 241.08707 149.8
[M+Na]+ 263.06901 157.3
[M-H]- 239.07251 150.9
[M+NH4]+ 258.11361 166.8
[M+K]+ 279.04295 155.3
[M+H-H2O]+ 223.07705 142.9
[M+HCOO]- 285.07799 170.1
[M+CH3COO]- 299.09364 190.9
[M+Na-2H]- 261.05446 151.6
[M]+ 240.07924 151.7
[M]- 240.08034 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.