CID 2782414

150225-00-6

Structural Information

Molecular Formula

C₁₃H₉F₁₇O₂

SMILES

CC(=O)OCCCC(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/C13H9F17O2/c1-5(31)32-4-2-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-4H2,1H3

InChIKey

SMQMUBNEBGDJAY-UHFFFAOYSA-N

Compound name

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 520.0331 Da
Monoisotopic Mass: 6.6
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]+	521.040376	173.9
[M+Na]+	543.022318	179.8
[M-H]-	519.025824	181.0
[M+NH4]+	538.066923	184.6
[M+K]+	558.996258	188.4
[M+H-H2O]+	503.030360	164.1
[M+HCOO]-	565.031301	192.5
[M+CH3COO]-	579.046951	240.9
[M+Na-2H]-	541.007766	172.8
[M]+	520.03255142	172.8
[M]-	520.03364858	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe