CID 2736080

2,6-bis(2,2,2-trifluoroethoxy)benzonitrile

Structural Information

Molecular Formula
C11H7F6NO2
SMILES
C1=CC(=C(C(=C1)OCC(F)(F)F)C#N)OCC(F)(F)F
InChI
InChI=1S/C11H7F6NO2/c12-10(13,14)5-19-8-2-1-3-9(7(8)4-18)20-6-11(15,16)17/h1-3H,5-6H2
InChIKey
YVHZUTZJZUYWBO-UHFFFAOYSA-N
Compound name
2,6-bis(2,2,2-trifluoroethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

299.0381 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.04538 152.7
[M+Na]+ 322.02732 163.2
[M-H]- 298.03082 148.9
[M+NH4]+ 317.07192 166.2
[M+K]+ 338.00126 160.2
[M+H-H2O]+ 282.03536 136.1
[M+HCOO]- 344.03630 164.8
[M+CH3COO]- 358.05195 211.4
[M+Na-2H]- 320.01277 156.2
[M]+ 299.03755 143.3
[M]- 299.03865 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe