CID 2737528

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

Structural Information

Molecular Formula
C9H5F4NO
SMILES
C1=CC(=C(C(=C1)F)C#N)OCC(F)(F)F
InChI
InChI=1S/C9H5F4NO/c10-7-2-1-3-8(6(7)4-14)15-5-9(11,12)13/h1-3H,5H2
InChIKey
KPUXDDKZMLVAEI-UHFFFAOYSA-N
Compound name
2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

219.03073 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.03801 136.4
[M+Na]+ 242.01995 147.6
[M-H]- 218.02345 135.2
[M+NH4]+ 237.06455 153.1
[M+K]+ 257.99389 144.5
[M+H-H2O]+ 202.02799 121.6
[M+HCOO]- 264.02893 152.3
[M+CH3COO]- 278.04458 199.2
[M+Na-2H]- 240.00540 141.3
[M]+ 219.03018 128.2
[M]- 219.03128 128.2
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