CID 11107295

1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate

Structural Information

Molecular Formula
C6H3F6NO2
SMILES
C(C#N)C(=O)OC(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C6H3F6NO2/c7-5(8,9)4(6(10,11)12)15-3(14)1-2-13/h4H,1H2
InChIKey
PFMNBIBQXSEZCG-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.00679 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.01407 134.2
[M+Na]+ 257.99601 143.2
[M-H]- 233.99951 128.0
[M+NH4]+ 253.04061 149.7
[M+K]+ 273.96995 143.3
[M+H-H2O]+ 218.00405 119.1
[M+HCOO]- 280.00499 145.1
[M+CH3COO]- 294.02064 200.2
[M+Na-2H]- 255.98146 137.2
[M]+ 235.00624 122.8
[M]- 235.00734 122.8
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