CID 170066

38550-46-8

Structural Information

Molecular Formula
C13H6F21IO
SMILES
C(C(CO)I)C(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
InChI
InChI=1S/C13H6F21IO/c14-4(15,1-3(35)2-36)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,36H,1-2H2
InChIKey
QUGHSSKHWRLWSL-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-iodotridecan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

703.9128 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.92008 214.6
[M+Na]+ 726.90202 218.5
[M-H]- 702.90552 222.5
[M+NH4]+ 721.94662 224.1
[M+K]+ 742.87596 230.0
[M+H-H2O]+ 686.91006 202.2
[M+HCOO]- 748.91100 229.3
[M+CH3COO]- 762.92665 253.7
[M+Na-2H]- 724.88747 212.0
[M]+ 703.91225 210.6
[M]- 703.91335 210.6
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

patents stripe