CID 20029270

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodododecane

Structural Information

Molecular Formula
C12H8F17I
SMILES
CCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
InChI
InChI=1S/C12H8F17I/c1-2-4(30)3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h4H,2-3H2,1H3
InChIKey
IJBOBFHYUFMKPT-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodododecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

601.93994 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.94722 207.2
[M+Na]+ 624.92916 213.3
[M-H]- 600.93266 212.1
[M+NH4]+ 619.97376 216.2
[M+K]+ 640.90310 221.9
[M+H-H2O]+ 584.93720 197.2
[M+HCOO]- 646.93814 223.6
[M+CH3COO]- 660.95379 243.5
[M+Na-2H]- 622.91461 204.1
[M]+ 601.93939 204.1
[M]- 601.94049 204.1
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