CID 75480842

Ethyl 2-cyano-2-(2-fluorophenyl)-2-methylacetate

Structural Information

Molecular Formula
C12H12FNO2
SMILES
CCOC(=O)C(C)(C#N)C1=CC=CC=C1F
InChI
InChI=1S/C12H12FNO2/c1-3-16-11(15)12(2,8-14)9-6-4-5-7-10(9)13/h4-7H,3H2,1-2H3
InChIKey
BPAUZMQCSIBDRD-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-(2-fluorophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.0852 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.09248 149.5
[M+Na]+ 244.07442 159.0
[M-H]- 220.07792 151.6
[M+NH4]+ 239.11902 166.1
[M+K]+ 260.04836 156.3
[M+H-H2O]+ 204.08246 136.5
[M+HCOO]- 266.08340 166.8
[M+CH3COO]- 280.09905 200.5
[M+Na-2H]- 242.05987 153.7
[M]+ 221.08465 145.4
[M]- 221.08575 145.4
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

No patent data available for this compound.