CID 2776241

Einecs 283-527-0

Structural Information

Molecular Formula

C₆F₁₂

SMILES

C(=C(/C(F)(F)F)\F)(\C(C(F)(F)F)(C(F)(F)F)F)/F

InChI

InChI=1S/C6F12/c7-1(2(8)4(10,11)12)3(9,5(13,14)15)6(16,17)18/b2-1+

InChIKey

SAPOZTRFWJZUFT-OWOJBTEDSA-N

Compound name

(E)-1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pent-2-ene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1382
Patents: 299.98083 Da
Monoisotopic Mass: 3.8
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	148.8
[M+Na]+	322.970048	158.3
[M-H]-	298.973554	135.5
[M+NH4]+	318.014653	163.0
[M+K]+	338.943988	155.3
[M+H-H2O]+	282.978090	136.1
[M+HCOO]-	344.979031	152.0
[M+CH3COO]-	358.994681	202.6
[M+Na-2H]-	320.955496	149.5
[M]+	299.98028142	128.9
[M]-	299.98137858	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe