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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	495.041116	169.2
[M+Na]+	517.023058	175.0
[M-H]-	493.026564	173.3
[M+NH4]+	512.067663	177.1
[M+K]+	532.996998	183.5
[M+H-H2O]+	477.031100	158.9
[M+HCOO]-	539.032041	189.2
[M+CH3COO]-	553.047691	238.2
[M+Na-2H]-	515.008506	168.5
[M]+	494.03329142	167.5
[M]-	494.03438858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe