CID 13101888

1,4-bis(perfluorobutyl)butane

Structural Information

Molecular Formula
C12H8F18
SMILES
C(CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H8F18/c13-5(14,7(17,18)9(21,22)11(25,26)27)3-1-2-4-6(15,16)8(19,20)10(23,24)12(28,29)30/h1-4H2
InChIKey
XBXKTWYMKBKJRQ-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,9,9,10,10,11,11,12,12,12-octadecafluorododecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

494.03384 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.04112 169.2
[M+Na]+ 517.02306 175.0
[M-H]- 493.02656 173.3
[M+NH4]+ 512.06766 177.1
[M+K]+ 532.99700 183.5
[M+H-H2O]+ 477.03110 158.9
[M+HCOO]- 539.03204 189.2
[M+CH3COO]- 553.04769 238.2
[M+Na-2H]- 515.00851 168.5
[M]+ 494.03329 167.5
[M]- 494.03439 167.5
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

patents stripe