CID 15472598

(3,3,4,4,5,5,6,6,6-nonafluorohex-1-yn-1-yl)benzene

Structural Information

Molecular Formula

C₁₂H₅F₉

SMILES

C1=CC=C(C=C1)C#CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C12H5F9/c13-9(14,7-6-8-4-2-1-3-5-8)10(15,16)11(17,18)12(19,20)21/h1-5H

InChIKey

UCNNHLVACSTCPR-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,6-nonafluorohex-1-ynylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 320.02475 Da
Monoisotopic Mass: 5.2
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]+	321.03203	158.9
[M+Na]+	343.01397	168.6
[M-H]-	319.01747	150.5
[M+NH4]+	338.05857	170.6
[M+K]+	358.98791	163.6
[M+H-H2O]+	303.02201	141.3
[M+HCOO]-	365.02295	162.5
[M+CH3COO]-	379.03860	210.3
[M+Na-2H]-	340.99942	161.8
[M]+	320.02420	140.8
[M]-	320.02530	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe