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]+ 1658.9085 341.9
[M+Na]+ 1680.8904 342.1
[M-H]- 1656.8939 350.5
[M+NH4]+ 1675.9350 348.1
[M+K]+ 1696.8644 351.1
[M+H-H2O]+ 1640.8985 335.3
[M+HCOO]- 1702.8994 345.6
[M+CH3COO]- 1716.9151 273.2
[M+Na-2H]- 1678.8759 341.3
[M]+ 1657.9007 332.0
[M]- 1657.9017 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.