Perfluoroperhydrobenzyl tetralin (C17F30)

Structural Information

Molecular Formula

SMILES

C12(C(C(C(C(C1(F)F)(C(C3(C(C(C(C(C3(F)F)(F)F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F

InChI

InChI=1S/C17F30/c18-1-2(19,9(30,31)14(40,41)13(38,39)8(1,28)29)7(26,27)10(32,33)3(20,5(1,22)23)6(24,25)4(21)11(34,35)15(42,43)17(46,47)16(44,45)12(4,36)37

InChIKey

DFGLLDMCDAKADU-UHFFFAOYSA-N

Compound name

2-[difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl]-1,1,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene

Related CIDs

2D Structure

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]+	774.959376	183.9
[M+Na]+	796.941318	204.8
[M-H]-	772.944824	176.3
[M+NH4]+	791.985923	201.5
[M+K]+	812.915258	201.3
[M+H-H2O]+	756.949360	173.6
[M+HCOO]-	818.950301	176.7
[M+CH3COO]-	832.965951	264.5
[M+Na-2H]-	794.926766	185.6
[M]+	773.95155142	165.0
[M]-	773.95264858	165.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.959376

183.9

[M+Na]+

796.941318

204.8

[M-H]-

772.944824

176.3

[M+NH4]+

791.985923

201.5

[M+K]+

812.915258

201.3

[M+H-H2O]+

756.949360

173.6

[M+HCOO]-

818.950301

176.7

[M+CH3COO]-

832.965951

264.5

[M+Na-2H]-

794.926766

185.6

[M]+

773.95155142

165.0

[M]-

773.95264858

165.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Perfluoroperhydrobenzyl tetralin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe