PubChemLite - Bis(1h,1h-perfluorooctyl)fumarate (C20H6F30O4)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(=O)/C=C/C(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C20H6F30O4/c21-7(22,9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)47)3-53-5(51)1-2-6(52)54-4-8(23,24)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(48,49)50/h1-2H,3-4H2/b2-1+

InChIKey

PCINQRFLHHIVBS-OWOJBTEDSA-N

Compound name

bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) (E)-but-2-enedioate

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]+	880.98598	229.0
[M+Na]+	902.96792	231.6
[M-H]-	878.97142	243.6
[M+NH4]+	898.01252	244.2
[M+K]+	918.94186	247.4
[M+H-H2O]+	862.97596	216.3
[M+HCOO]-	924.97690	242.3
[M+CH3COO]-	938.99255	275.1
[M+Na-2H]-	900.95337	230.0
[M]+	879.97815	226.7
[M]-	879.97925	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

880.98598

229.0

[M+Na]+

902.96792

231.6

[M-H]-

878.97142

243.6

[M+NH4]+

898.01252

244.2

[M+K]+

918.94186

247.4

[M+H-H2O]+

862.97596

216.3

[M+HCOO]-

924.97690

242.3

[M+CH3COO]-

938.99255

275.1

[M+Na-2H]-

900.95337

230.0

[M]+

879.97815

226.7

[M]-

879.97925

226.7

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

Bis(1h,1h-perfluorooctyl)fumarate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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