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]+ 530.98488 189.5
[M+Na]+ 552.96682 191.0
[M-H]- 528.97032 170.1
[M+NH4]+ 548.01142 210.2
[M+K]+ 568.94076 192.5
[M+H-H2O]+ 512.97486 173.2
[M+HCOO]- 574.97580 219.7
[M+CH3COO]- 588.99145 232.1
[M+Na-2H]- 550.95227 179.3
[M]+ 529.97705 169.4
[M]- 529.97815 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.