CID 119023836

2,4-difluoro-3-(trifluoromethoxy)benzonitrile

Structural Information

Molecular Formula
C8H2F5NO
SMILES
C1=CC(=C(C(=C1C#N)F)OC(F)(F)F)F
InChI
InChI=1S/C8H2F5NO/c9-5-2-1-4(3-14)6(10)7(5)15-8(11,12)13/h1-2H
InChIKey
HJESAQICKUPRBX-UHFFFAOYSA-N
Compound name
2,4-difluoro-3-(trifluoromethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.00566 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.01294 132.8
[M+Na]+ 245.99488 145.1
[M-H]- 221.99838 130.8
[M+NH4]+ 241.03948 149.5
[M+K]+ 261.96882 142.0
[M+H-H2O]+ 206.00292 117.5
[M+HCOO]- 268.00386 148.1
[M+CH3COO]- 282.01951 200.2
[M+Na-2H]- 243.98033 137.1
[M]+ 223.00511 123.4
[M]- 223.00621 123.4
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.