PubChemLite - Dtxsid50896490 (C13BrF27O4)

Structural Information

Molecular Formula

SMILES

C(C(OC(C(OC(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(F)(F)Br)(F)F)F)(F)F)F

InChI

InChI=1S/C13BrF27O4/c14-4(18,19)12(38,39)44-2(16,6(23,24)25)10(34,35)42-1(15,5(20,21)22)9(32,33)43-3(17,7(26,27)28)11(36,37)45-13(40,41)8(29,30)31

InChIKey

IWTUOKVDRWNISV-UHFFFAOYSA-N

Compound name

2-[2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-1,1,2,3,3,3-hexafluoropropoxy]-1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxypropane

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]+	812.86214	218.0
[M+Na]+	834.84408	220.2
[M-H]-	810.84758	229.5
[M+NH4]+	829.88868	230.6
[M+K]+	850.81802	233.5
[M+H-H2O]+	794.85212	205.7
[M+HCOO]-	856.85306	234.4
[M+CH3COO]-	870.86871	265.1
[M+Na-2H]-	832.82953	218.6
[M]+	811.85431	216.2
[M]-	811.85541	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

812.86214

218.0

[M+Na]+

834.84408

220.2

[M-H]-

810.84758

229.5

[M+NH4]+

829.88868

230.6

[M+K]+

850.81802

233.5

[M+H-H2O]+

794.85212

205.7

[M+HCOO]-

856.85306

234.4

[M+CH3COO]-

870.86871

265.1

[M+Na-2H]-

832.82953

218.6

[M]+

811.85431

216.2

[M]-

811.85541

216.2

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

Dtxsid50896490

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe