CID 138396351

Dtxsid80895618

Structural Information

Molecular Formula
C36H22F50I2
SMILES
C(CCCCC(CC(C(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)(F)F)(F)F)I)CCCC(CC(C(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)(F)F)(F)F)I
InChI
InChI=1S/C36H22F50I2/c37-13(38,15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)29(69,70)31(73,74)33(77,78)35(81,82)83)9-11(87)7-5-3-1-2-4-6-8-12(88)10-14(39,40)16(43,44)18(47,48)20(51,52)22(55,56)24(59,60)26(63,64)28(67,68)30(71,72)32(75,76)34(79,80)36(84,85)86/h11-12H,1-10H2
InChIKey
SEQYYJKDJLYILZ-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,35,35,36,36,36-pentacontafluoro-14,23-diiodohexatriacontane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1657.9012 Da
Monoisotopic Mass

24.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1658.908476 341.9
[M+Na]+ 1680.890418 342.1
[M-H]- 1656.893924 350.5
[M+NH4]+ 1675.935023 348.1
[M+K]+ 1696.864358 351.1
[M+H-H2O]+ 1640.898460 335.3
[M+HCOO]- 1702.899401 345.6
[M+CH3COO]- 1716.915051 273.2
[M+Na-2H]- 1678.875866 341.3
[M]+ 1657.90065142 332.0
[M]- 1657.90174858 332.0
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.