CID 125115996

1-fluoro-4-nitro-2-(2,2,2-trifluoroethoxy)benzene

Structural Information

Molecular Formula
C8H5F4NO3
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])OCC(F)(F)F)F
InChI
InChI=1S/C8H5F4NO3/c9-6-2-1-5(13(14)15)3-7(6)16-4-8(10,11)12/h1-3H,4H2
InChIKey
FNNWUZQEYCAEPC-UHFFFAOYSA-N
Compound name
1-fluoro-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

239.02055 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.027826 140.5
[M+Na]+ 262.009768 149.7
[M-H]- 238.013274 139.7
[M+NH4]+ 257.054373 157.6
[M+K]+ 277.983708 143.6
[M+H-H2O]+ 222.017810 136.4
[M+HCOO]- 284.018751 161.1
[M+CH3COO]- 298.034401 184.7
[M+Na-2H]- 259.995216 147.6
[M]+ 239.02000142 135.9
[M]- 239.02109858 135.9
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