CID 71446394

1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane

Structural Information

Molecular Formula
C6HF12I
SMILES
C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)I
InChI
InChI=1S/C6HF12I/c7-2(8,1(19)3(9,10)11)4(12,5(13,14)15)6(16,17)18/h1H
InChIKey
XNCBATRFONZBGA-UHFFFAOYSA-N
Compound name
1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

427.89313 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.90041 158.7
[M+Na]+ 450.88235 161.7
[M-H]- 426.88585 140.5
[M+NH4]+ 445.92695 168.0
[M+K]+ 466.85629 164.5
[M+H-H2O]+ 410.89039 143.5
[M+HCOO]- 472.89133 157.5
[M+CH3COO]- 486.90698 213.5
[M+Na-2H]- 448.86780 150.5
[M]+ 427.89258 138.6
[M]- 427.89368 138.6
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.