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]+ 1407.1152 307.5
[M+Na]+ 1429.0971 307.5
[M-H]- 1405.1006 317.9
[M+NH4]+ 1424.1417 314.9
[M+K]+ 1445.0711 319.2
[M+H-H2O]+ 1389.1052 299.3
[M+HCOO]- 1451.1061 314.1
[M+CH3COO]- 1465.1218 276.8
[M+Na-2H]- 1427.0826 309.3
[M]+ 1406.1074 295.7
[M]- 1406.1084 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.