CID 17024850

832741-03-4

Structural Information

Molecular Formula
C12H10F2O5
SMILES
COC(=O)C(=O)CC(=O)C1=CC(=CC=C1)OC(F)F
InChI
InChI=1S/C12H10F2O5/c1-18-11(17)10(16)6-9(15)7-3-2-4-8(5-7)19-12(13)14/h2-5,12H,6H2,1H3
InChIKey
PMKCCHJPKIEDSV-UHFFFAOYSA-N
Compound name
methyl 4-[3-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

272.04962 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.05690 153.9
[M+Na]+ 295.03884 160.6
[M-H]- 271.04234 154.8
[M+NH4]+ 290.08344 169.6
[M+K]+ 311.01278 160.1
[M+H-H2O]+ 255.04688 145.6
[M+HCOO]- 317.04782 173.1
[M+CH3COO]- 331.06347 197.4
[M+Na-2H]- 293.02429 153.9
[M]+ 272.04907 155.5
[M]- 272.05017 155.5
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