CID 67726

Perfluoroisohexane

Structural Information

Molecular Formula

C₆F₁₄

SMILES

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

InChI

InChI=1S/C6F14/c7-1(4(12,13)14,5(15,16)17)2(8,9)3(10,11)6(18,19)20

InChIKey

ROVMKEZVKFJNBD-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,5,5,5-undecafluoro-4-(trifluoromethyl)pentane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1099
Patents: 337.97763 Da
Monoisotopic Mass: 5.1
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]+	338.98491	159.6
[M+Na]+	360.96685	169.8
[M-H]-	336.97035	145.1
[M+NH4]+	356.01145	172.0
[M+K]+	376.94079	166.8
[M+H-H2O]+	320.97489	146.0
[M+HCOO]-	382.97583	159.4
[M+CH3COO]-	396.99148	210.2
[M+Na-2H]-	358.95230	163.0
[M]+	337.97708	137.3
[M]-	337.97818	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe