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

26
Patents

228.0598 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.067076 145.0
[M+Na]+ 251.049018 153.4
[M-H]- 227.052524 146.3
[M+NH4]+ 246.093623 163.2
[M+K]+ 267.022958 151.4
[M+H-H2O]+ 211.057060 137.7
[M+HCOO]- 273.058001 165.4
[M+CH3COO]- 287.073651 188.7
[M+Na-2H]- 249.034466 149.9
[M]+ 228.05925142 145.5
[M]- 228.06034858 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