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

30
Patents

214.04414 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.051416 140.2
[M+Na]+ 237.033358 148.7
[M-H]- 213.036864 140.3
[M+NH4]+ 232.077963 158.2
[M+K]+ 253.007298 146.1
[M+H-H2O]+ 197.041400 133.0
[M+HCOO]- 259.042341 159.9
[M+CH3COO]- 273.057991 185.5
[M+Na-2H]- 235.018806 142.4
[M]+ 214.04359142 138.7
[M]- 214.04468858 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