CID 2774081

3-(2,4-difluorobenzoyl)propionic acid

Structural Information

Molecular Formula
C10H8F2O3
SMILES
C1=CC(=C(C=C1F)F)C(=O)CCC(=O)O
InChI
InChI=1S/C10H8F2O3/c11-6-1-2-7(8(12)5-6)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKey
OKYUHFSCTFNDFB-UHFFFAOYSA-N
Compound name
4-(2,4-difluorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

214.04414 Da
Monoisotopic Mass

1.2
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

literature stripe

Patent stripe

patents stripe