PubChemLite - Bis(perfluorooctyl)itaconate (C21H4F34O4)

Structural Information

Molecular Formula

SMILES

C=C(CC(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C21H4F34O4/c1-3(5(57)59-21(54,55)17(44,45)13(36,37)9(28,29)7(24,25)11(32,33)15(40,41)19(49,50)51)2-4(56)58-20(52,53)16(42,43)12(34,35)8(26,27)6(22,23)10(30,31)14(38,39)18(46,47)48/h1-2H2

InChIKey

FJDNRGZXGFXROS-UHFFFAOYSA-N

Compound name

bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) 2-methylidenebutanedioate

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]+	966.96395	246.5
[M+Na]+	988.94589	248.7
[M-H]-	964.94939	262.3
[M+NH4]+	983.99049	261.7
[M+K]+	1004.9198	264.8
[M+H-H2O]+	948.95393	234.5
[M+HCOO]-	1010.9549	257.2
[M+CH3COO]-	1024.9705	277.8
[M+Na-2H]-	986.93134	248.4
[M]+	965.95612	243.3
[M]-	965.95722	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

966.96395

246.5

[M+Na]+

988.94589

248.7

[M-H]-

964.94939

262.3

[M+NH4]+

983.99049

261.7

[M+K]+

1004.9198

264.8

[M+H-H2O]+

948.95393

234.5

[M+HCOO]-

1010.9549

257.2

[M+CH3COO]-

1024.9705

277.8

[M+Na-2H]-

986.93134

248.4

[M]+

965.95612

243.3

[M]-

965.95722

243.3

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

Bis(perfluorooctyl)itaconate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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