CID 53588

(perfluoro-n-octyl)ethane

Structural Information

Molecular Formula

C₁₀H₅F₁₇

SMILES

CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C10H5F17/c1-2-3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2H2,1H3

InChIKey

JNAIMEWMJYVGEW-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 5974
Patents: 448.012 Da
Monoisotopic Mass: 6.9
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]+	449.01928	160.7
[M+Na]+	471.00122	167.0
[M-H]-	447.00472	165.5
[M+NH4]+	466.04582	168.7
[M+K]+	486.97516	194.1
[M+H-H2O]+	431.00926	173.0
[M+HCOO]-	493.01020	181.7
[M+CH3COO]-	507.02585	231.4
[M+Na-2H]-	468.98667	190.5
[M]+	448.01145	160.2
[M]-	448.01255	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe