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]+ 408.026376 171.1
[M+Na]+ 430.008318 177.5
[M-H]- 406.011824 178.8
[M+NH4]+ 425.052923 180.8
[M+K]+ 445.982258 183.8
[M+H-H2O]+ 390.016360 154.6
[M+HCOO]- 452.017301 192.2
[M+CH3COO]- 466.032951 217.5
[M+Na-2H]- 427.993766 169.0
[M]+ 407.01855142 168.2
[M]- 407.01964858 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.