CID 119893

1-nitro-4-(1,1,2,2-tetrafluoroethoxy)benzene

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

239.02055 Da
Monoisotopic Mass

3.3
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

literature stripe

Patent stripe

patents stripe