CID 138396336

Dtxsid80895557

Structural Information

Molecular Formula
C36H24F50
SMILES
C(CCCCCCC(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)CCCCCC(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
InChI
InChI=1S/C36H24F50/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)11-9-7-5-3-1-2-4-6-8-10-12-14(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/h1-12H2
InChIKey
HFOWLNFMBKJQLB-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-pentacontafluorohexatriacontane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1406.1079 Da
Monoisotopic Mass

23.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1407.115176 307.5
[M+Na]+ 1429.097118 307.5
[M-H]- 1405.100624 317.9
[M+NH4]+ 1424.141723 314.9
[M+K]+ 1445.071058 319.2
[M+H-H2O]+ 1389.105160 299.3
[M+HCOO]- 1451.106101 314.1
[M+CH3COO]- 1465.121751 276.8
[M+Na-2H]- 1427.082566 309.3
[M]+ 1406.10735142 295.7
[M]- 1406.10844858 295.7
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.