CID 74546

1805-22-7

Structural Information

Molecular Formula

C₆F₁₂

SMILES

C1(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C6F12/c7-1(6(16,17)18)2(8,9)4(12,13)5(14,15)3(1,10)11

InChIKey

BCNXQFASJTYKDJ-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5-nonafluoro-5-(trifluoromethyl)cyclopentane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 4533
Patents: 299.98083 Da
Monoisotopic Mass: 3.4
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]+	300.988106	133.4
[M+Na]+	322.970048	149.2
[M-H]-	298.973554	125.5
[M+NH4]+	318.014653	159.3
[M+K]+	338.943988	145.5
[M+H-H2O]+	282.978090	125.3
[M+HCOO]-	344.979031	142.7
[M+CH3COO]-	358.994681	202.4
[M+Na-2H]-	320.955496	137.8
[M]+	299.98028142	118.3
[M]-	299.98137858	118.3

Literature stripe

literature stripe

Patent stripe

patents stripe