CID 226092

1,1,1,2,2,3,3-heptafluoro-5-nitroheptane

Structural Information

Molecular Formula
C7H8F7NO2
SMILES
CCC(CC(C(C(F)(F)F)(F)F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H8F7NO2/c1-2-4(15(16)17)3-5(8,9)6(10,11)7(12,13)14/h4H,2-3H2,1H3
InChIKey
OZLLKPBJUXSZOV-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3-heptafluoro-5-nitroheptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

271.0443 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05158 144.9
[M+Na]+ 294.03352 152.7
[M-H]- 270.03702 136.9
[M+NH4]+ 289.07812 161.0
[M+K]+ 310.00746 147.3
[M+H-H2O]+ 254.04156 140.2
[M+HCOO]- 316.04250 157.0
[M+CH3COO]- 330.05815 192.6
[M+Na-2H]- 292.01897 150.9
[M]+ 271.04375 134.1
[M]- 271.04485 134.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.