CID 71429347

1,1,1,2,2,3,3,4-octafluoro-7-methyl-7-nitrooct-4-ene

Structural Information

Molecular Formula
C9H9F8NO2
SMILES
CC(C)(CC=C(C(C(C(F)(F)F)(F)F)(F)F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H9F8NO2/c1-6(2,18(19)20)4-3-5(10)7(11,12)8(13,14)9(15,16)17/h3H,4H2,1-2H3
InChIKey
OWTPDHDNFWAJET-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4-octafluoro-7-methyl-7-nitrooct-4-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

315.05057 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05785 153.9
[M+Na]+ 338.03979 161.6
[M-H]- 314.04329 165.0
[M+NH4]+ 333.08439 169.1
[M+K]+ 354.01373 155.4
[M+H-H2O]+ 298.04783 148.7
[M+HCOO]- 360.04877 180.7
[M+CH3COO]- 374.06442 200.1
[M+Na-2H]- 336.02524 160.0
[M]+ 315.05002 158.8
[M]- 315.05112 158.8
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.