CID 11806348

Ethyl 2-cyano-2-(3,5-difluorophenyl)acetate

Structural Information

Molecular Formula
C11H9F2NO2
SMILES
CCOC(=O)C(C#N)C1=CC(=CC(=C1)F)F
InChI
InChI=1S/C11H9F2NO2/c1-2-16-11(15)10(6-14)7-3-8(12)5-9(13)4-7/h3-5,10H,2H2,1H3
InChIKey
HMCJFZKHAIRFAM-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-(3,5-difluorophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

225.06013 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06741 143.5
[M+Na]+ 248.04935 153.6
[M-H]- 224.05285 144.5
[M+NH4]+ 243.09395 160.0
[M+K]+ 264.02329 150.8
[M+H-H2O]+ 208.05739 129.6
[M+HCOO]- 270.05833 160.8
[M+CH3COO]- 284.07398 201.8
[M+Na-2H]- 246.03480 145.7
[M]+ 225.05958 138.3
[M]- 225.06068 138.3
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