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
2
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 171.1
[M+Na]+ 430.00832 177.5
[M-H]- 406.01182 178.8
[M+NH4]+ 425.05292 180.8
[M+K]+ 445.98226 183.8
[M+H-H2O]+ 390.01636 154.6
[M+HCOO]- 452.01730 192.2
[M+CH3COO]- 466.03295 217.5
[M+Na-2H]- 427.99377 169.0
[M]+ 407.01855 168.2
[M]- 407.01965 168.2
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.