CID 3015716

3,3,4,4,5,5,6,6,6-nonafluorohexyl nitrate

Structural Information

Molecular Formula
C6H4F9NO3
SMILES
C(CO[N+](=O)[O-])C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C6H4F9NO3/c7-3(8,1-2-19-16(17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2
InChIKey
JTINRXZCXXXKMA-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,6-nonafluorohexyl nitrate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

309.00476 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.012036 148.5
[M+Na]+ 331.993978 157.2
[M-H]- 307.997484 155.6
[M+NH4]+ 327.038583 159.4
[M+K]+ 347.967918 151.8
[M+H-H2O]+ 292.002020 142.4
[M+HCOO]- 354.002961 174.4
[M+CH3COO]- 368.018611 197.4
[M+Na-2H]- 329.979426 156.7
[M]+ 309.00421142 135.8
[M]- 309.00530858 135.8
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.