CID 67671

3-(3-fluoro-4-methoxybenzoyl)propionic acid

Structural Information

Molecular Formula
C11H11FO4
SMILES
COC1=C(C=C(C=C1)C(=O)CCC(=O)O)F
InChI
InChI=1S/C11H11FO4/c1-16-10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6H,3,5H2,1H3,(H,14,15)
InChIKey
SNRFVYKMDZSFED-UHFFFAOYSA-N
Compound name
4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

226.06413 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.07141 145.1
[M+Na]+ 249.05335 153.0
[M-H]- 225.05685 146.4
[M+NH4]+ 244.09795 162.6
[M+K]+ 265.02729 151.2
[M+H-H2O]+ 209.06139 138.4
[M+HCOO]- 271.06233 165.7
[M+CH3COO]- 285.07798 187.9
[M+Na-2H]- 247.03880 147.4
[M]+ 226.06358 146.6
[M]- 226.06468 146.6
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

patents stripe