CID 122129592

Ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate

Structural Information

Molecular Formula
C11H9F2NO2
SMILES
CCOC(=O)C(C1=CC=CC=C1C#N)(F)F
InChI
InChI=1S/C11H9F2NO2/c1-2-16-10(15)11(12,13)9-6-4-3-5-8(9)7-14/h3-6H,2H2,1H3
InChIKey
PFXQRKCMYVFNCF-UHFFFAOYSA-N
Compound name
ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

225.06013 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06741 146.4
[M+Na]+ 248.04935 156.2
[M-H]- 224.05285 147.3
[M+NH4]+ 243.09395 162.7
[M+K]+ 264.02329 153.4
[M+H-H2O]+ 208.05739 132.7
[M+HCOO]- 270.05833 163.1
[M+CH3COO]- 284.07398 200.3
[M+Na-2H]- 246.03480 150.7
[M]+ 225.05958 140.8
[M]- 225.06068 140.8
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