CID 20148994

106816-08-4

Structural Information

Molecular Formula
C10H8F2O3
SMILES
COC(=O)CC(=O)C1=C(C=CC=C1F)F
InChI
InChI=1S/C10H8F2O3/c1-15-9(14)5-8(13)10-6(11)3-2-4-7(10)12/h2-4H,5H2,1H3
InChIKey
BIFNAGMKPWDGAL-UHFFFAOYSA-N
Compound name
methyl 3-(2,6-difluorophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

214.04414 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.05142 139.7
[M+Na]+ 237.03336 148.7
[M-H]- 213.03686 141.2
[M+NH4]+ 232.07796 158.5
[M+K]+ 253.00730 147.0
[M+H-H2O]+ 197.04140 132.3
[M+HCOO]- 259.04234 160.9
[M+CH3COO]- 273.05799 187.5
[M+Na-2H]- 235.01881 142.4
[M]+ 214.04359 140.0
[M]- 214.04469 140.0
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