CID 74238

1644-21-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

239.02055 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.02783 140.2
[M+Na]+ 262.00977 148.1
[M-H]- 238.01327 139.0
[M+NH4]+ 257.05437 156.8
[M+K]+ 277.98371 142.4
[M+H-H2O]+ 222.01781 135.9
[M+HCOO]- 284.01875 159.8
[M+CH3COO]- 298.03440 185.0
[M+Na-2H]- 259.99522 146.8
[M]+ 239.02000 134.6
[M]- 239.02110 134.6
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