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]+ 310.01204 148.5
[M+Na]+ 331.99398 157.2
[M-H]- 307.99748 155.6
[M+NH4]+ 327.03858 159.4
[M+K]+ 347.96792 151.8
[M+H-H2O]+ 292.00202 142.4
[M+HCOO]- 354.00296 174.4
[M+CH3COO]- 368.01861 197.4
[M+Na-2H]- 329.97943 156.7
[M]+ 309.00421 135.8
[M]- 309.00531 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.