CID 22277954

Perfluoro-2-methylheptane

Structural Information

Molecular Formula

C₈F₁₈

SMILES

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

InChI

InChI=1S/C8F18/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)26

InChIKey

CTUHKFIIVLKIOR-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecafluoro-6-(trifluoromethyl)heptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 36
Patents: 437.97125 Da
Monoisotopic Mass: 6.5
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]+	438.97853	184.5
[M+Na]+	460.96047	194.6
[M-H]-	436.96397	160.0
[M+NH4]+	456.00507	162.7
[M+K]+	476.93441	191.0
[M+H-H2O]+	420.96851	168.7
[M+HCOO]-	482.96945	176.1
[M+CH3COO]-	496.98510	227.8
[M+Na-2H]-	458.94592	186.6
[M]+	437.97070	153.4
[M]-	437.97180	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe