CID 2776237

65726-35-4

Structural Information

Molecular Formula
C12H6F19IO
SMILES
C(C(CO)I)C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H6F19IO/c13-4(14,1-3(32)2-33)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,33H,1-2H2
InChIKey
MFHOUSVHHLOPGM-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-iodo-10-(trifluoromethyl)undecan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

653.916 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.92328 208.6
[M+Na]+ 676.90522 213.2
[M-H]- 652.90872 215.5
[M+NH4]+ 671.94982 217.5
[M+K]+ 692.87916 223.1
[M+H-H2O]+ 636.91326 197.1
[M+HCOO]- 698.91420 223.9
[M+CH3COO]- 712.92985 247.0
[M+Na-2H]- 674.89067 205.6
[M]+ 653.91545 204.5
[M]- 653.91655 204.5
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

patents stripe