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]+ 240.02783 140.5
[M+Na]+ 262.00977 149.7
[M-H]- 238.01327 139.7
[M+NH4]+ 257.05437 157.6
[M+K]+ 277.98371 143.6
[M+H-H2O]+ 222.01781 136.4
[M+HCOO]- 284.01875 161.1
[M+CH3COO]- 298.03440 184.7
[M+Na-2H]- 259.99522 147.6
[M]+ 239.02000 135.9
[M]- 239.02110 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