CID 14270442

1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane

Structural Information

Molecular Formula
C12H12F13I
SMILES
CCCCC(CC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F)I
InChI
InChI=1S/C12H12F13I/c1-2-3-4-6(26)5-7(10(17,18)19,11(20,21)22)8(13,14)9(15,16)12(23,24)25/h6H,2-5H2,1H3
InChIKey
HVZLGRLQYFSTSP-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

529.9776 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.984876 189.5
[M+Na]+ 552.966818 191.0
[M-H]- 528.970324 170.1
[M+NH4]+ 548.011423 210.2
[M+K]+ 568.940758 192.5
[M+H-H2O]+ 512.974860 173.2
[M+HCOO]- 574.975801 219.7
[M+CH3COO]- 588.991451 232.1
[M+Na-2H]- 550.952266 179.3
[M]+ 529.97705142 169.4
[M]- 529.97814858 169.4
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.