CID 13538431

1-(heptafluoropropyl)-4-nitrobenzene

Structural Information

Molecular Formula
C9H4F7NO2
SMILES
C1=CC(=CC=C1C(C(C(F)(F)F)(F)F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H4F7NO2/c10-7(11,8(12,13)9(14,15)16)5-1-3-6(4-2-5)17(18)19/h1-4H
InChIKey
AUJMMOWFPBJGCY-UHFFFAOYSA-N
Compound name
1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

291.01303 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.020306 148.3
[M+Na]+ 314.002248 157.3
[M-H]- 290.005754 143.7
[M+NH4]+ 309.046853 162.9
[M+K]+ 329.976188 150.1
[M+H-H2O]+ 274.010290 142.3
[M+HCOO]- 336.011231 161.9
[M+CH3COO]- 350.026881 194.3
[M+Na-2H]- 311.987696 156.2
[M]+ 291.01248142 137.1
[M]- 291.01357858 137.1
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