CID 11026208

1-nitro-4-[(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)oxy]benzene

Structural Information

Molecular Formula
C12H6F11NO3
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H6F11NO3/c13-8(14,5-27-7-3-1-6(2-4-7)24(25)26)9(15,16)10(17,18)11(19,20)12(21,22)23/h1-4H,5H2
InChIKey
RGOZNZUAXTXBNG-UHFFFAOYSA-N
Compound name
1-nitro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

421.0172 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.02448 175.3
[M+Na]+ 444.00642 183.9
[M-H]- 420.00992 166.3
[M+NH4]+ 439.05102 170.5
[M+K]+ 459.98036 176.4
[M+H-H2O]+ 404.01446 166.1
[M+HCOO]- 466.01540 187.1
[M+CH3COO]- 480.03105 217.6
[M+Na-2H]- 441.99187 182.9
[M]+ 421.01665 159.6
[M]- 421.01775 159.6
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

No patent data available for this compound.