61097-96-9 (C17F30O7)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(F)(F)F)(OC1(C(OC(C(O1)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)F)F)C(C(F)(F)F)(OC2(C(OC(C(O2)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)F)F

InChI

InChI=1S/C17F30O7/c18-2(8(24,25)26,49-16(46)6(22,12(36,37)38)51-14(42,43)4(20,53-16)10(30,31)32)1(48)3(19,9(27,28)29)50-17(47)7(23,13(39,40)41)52-15(44,45)5(21,54-17)11(33,34)35

InChIKey

CBUWIAZYOKAVDV-UHFFFAOYSA-N

Compound name

1,1,1,2,4,5,5,5-octafluoro-2,4-bis[[2,3,5,5,6-pentafluoro-3,6-bis(trifluoromethyl)-1,4-dioxan-2-yl]oxy]pentan-3-one

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]+	886.923776	224.1
[M+Na]+	908.905718	232.1
[M-H]-	884.909224	238.9
[M+NH4]+	903.950323	239.8
[M+K]+	924.879658	241.2
[M+H-H2O]+	868.913760	223.6
[M+HCOO]-	930.914701	248.1
[M+CH3COO]-	944.930351	273.9
[M+Na-2H]-	906.891166	227.1
[M]+	885.91595142	219.0
[M]-	885.91704858	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

886.923776

224.1

[M+Na]+

908.905718

232.1

[M-H]-

884.909224

238.9

[M+NH4]+

903.950323

239.8

[M+K]+

924.879658

241.2

[M+H-H2O]+

868.913760

223.6

[M+HCOO]-

930.914701

248.1

[M+CH3COO]-

944.930351

273.9

[M+Na-2H]-

906.891166

227.1

[M]+

885.91595142

219.0

[M]-

885.91704858

219.0

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

61097-96-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe