CID 138394609

1,12-bis(perfluorodecyl)-2,11-diiodododecane

Structural Information

Molecular Formula
C32H22F42I2
SMILES
C(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)CCCC(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/C32H22F42I2/c33-13(34,15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)25(57,58)27(61,62)29(65,66)31(69,70)71)9-11(75)7-5-3-1-2-4-6-8-12(76)10-14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(55,56)26(59,60)28(63,64)30(67,68)32(72,73)74/h11-12H,1-10H2
InChIKey
DQXIYVFFIHADCW-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,32-dotetracontafluoro-12,21-diiododotriacontane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1457.9141 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1458.9214 323.1
[M+Na]+ 1480.9033 323.6
[M-H]- 1456.9068 332.2
[M+NH4]+ 1475.9479 331.6
[M+K]+ 1496.8773 335.8
[M+H-H2O]+ 1440.9114 314.1
[M+HCOO]- 1502.9123 328.5
[M+CH3COO]- 1516.9280 279.9
[M+Na-2H]- 1478.8888 322.1
[M]+ 1457.9136 316.0
[M]- 1457.9146 316.0
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.