CID 138396386

Dtxsid30896317

Structural Information

Molecular Formula
C9H2F17I
SMILES
C(C(C(C(F)(F)F)I)(F)F)(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H2F17I/c10-3(11,2(27)6(17,18)19)1(5(14,15)16)4(12,13)7(20,8(21,22)23)9(24,25)26/h1-2H
InChIKey
POLHUHLCNCEPRS-UHFFFAOYSA-N
Compound name
1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

559.893 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.90028 185.2
[M+Na]+ 582.88222 206.0
[M-H]- 558.88572 204.1
[M+NH4]+ 577.92682 208.0
[M+K]+ 598.85616 190.1
[M+H-H2O]+ 542.89026 167.7
[M+HCOO]- 604.89120 213.8
[M+CH3COO]- 618.90685 235.0
[M+Na-2H]- 580.86767 175.3
[M]+ 559.89245 194.2
[M]- 559.89355 194.2
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.