CID 17828877

1-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-nitrobenzene

Structural Information

Molecular Formula
C10H6F7NO3
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H6F7NO3/c11-8(12,9(13,14)10(15,16)17)5-21-7-3-1-6(2-4-7)18(19)20/h1-4H,5H2
InChIKey
AZABPWAOUQABLY-UHFFFAOYSA-N
Compound name
1-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

321.0236 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.03088 156.5
[M+Na]+ 344.01282 165.0
[M-H]- 320.01632 151.7
[M+NH4]+ 339.05742 169.8
[M+K]+ 359.98676 158.1
[M+H-H2O]+ 304.02086 150.1
[M+HCOO]- 366.02180 170.1
[M+CH3COO]- 380.03745 199.2
[M+Na-2H]- 341.99827 164.3
[M]+ 321.02305 147.1
[M]- 321.02415 147.1
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