CID 3653818

4-(3,5-difluorophenyl)-4-oxobutyric acid

Structural Information

Molecular Formula
C10H8F2O3
SMILES
C1=C(C=C(C=C1F)F)C(=O)CCC(=O)O
InChI
InChI=1S/C10H8F2O3/c11-7-3-6(4-8(12)5-7)9(13)1-2-10(14)15/h3-5H,1-2H2,(H,14,15)
InChIKey
SSBFKGDYTIRSOC-UHFFFAOYSA-N
Compound name
4-(3,5-difluorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

214.04414 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.05142 140.2
[M+Na]+ 237.03336 148.7
[M-H]- 213.03686 140.3
[M+NH4]+ 232.07796 158.2
[M+K]+ 253.00730 146.1
[M+H-H2O]+ 197.04140 133.0
[M+HCOO]- 259.04234 159.9
[M+CH3COO]- 273.05799 185.5
[M+Na-2H]- 235.01881 142.4
[M]+ 214.04359 138.7
[M]- 214.04469 138.7
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

patents stripe