CID 118646999

Ethyl 2,2-difluoro-2-(3-formylphenyl)acetate

Structural Information

Molecular Formula
C11H10F2O3
SMILES
CCOC(=O)C(C1=CC=CC(=C1)C=O)(F)F
InChI
InChI=1S/C11H10F2O3/c1-2-16-10(15)11(12,13)9-5-3-4-8(6-9)7-14/h3-7H,2H2,1H3
InChIKey
JEYPPNDBWNFIAJ-UHFFFAOYSA-N
Compound name
ethyl 2,2-difluoro-2-(3-formylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

228.0598 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06708 145.0
[M+Na]+ 251.04902 153.4
[M-H]- 227.05252 146.3
[M+NH4]+ 246.09362 163.2
[M+K]+ 267.02296 151.4
[M+H-H2O]+ 211.05706 137.7
[M+HCOO]- 273.05800 165.4
[M+CH3COO]- 287.07365 188.7
[M+Na-2H]- 249.03447 149.9
[M]+ 228.05925 145.5
[M]- 228.06035 145.5
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