CID 13070260

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-7-nitrooctane

Structural Information

Molecular Formula
C9H6F13NO2
SMILES
CC(C)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H6F13NO2/c1-3(2,23(24)25)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H3
InChIKey
ITHGUKYRCZMXFU-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-7-nitrooctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.0191 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.02638 161.2
[M+Na]+ 430.00832 161.8
[M+NH4]+ 425.05292 162.3
[M+K]+ 445.98226 162.6
[M-H]- 406.01182 160.9
[M+Na-2H]- 427.99377 160.7
[M]+ 407.01855 161.5
[M]- 407.01965 161.5
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.