CID 138396291

Dtxsid50895347

Structural Information

Molecular Formula
C16H12F21I
SMILES
CCCCC(CC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
InChI
InChI=1S/C16H12F21I/c1-2-3-4-6(38)5-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h6H,2-5H2,1H3
InChIKey
BMCDKBGGDPWONB-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodohexadecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

729.96484 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.97212 226.0
[M+Na]+ 752.95406 230.6
[M-H]- 728.95756 232.9
[M+NH4]+ 747.99866 236.5
[M+K]+ 768.92800 242.9
[M+H-H2O]+ 712.96210 214.0
[M+HCOO]- 774.96304 240.9
[M+CH3COO]- 788.97869 260.4
[M+Na-2H]- 750.93951 222.8
[M]+ 729.96429 222.6
[M]- 729.96539 222.6
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.