PubChemLite - Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate (C20H10F26O4)

Structural Information

Molecular Formula

SMILES

C(COC(=O)C=CC(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C20H10F26O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-5-49-7(47)1-2-8(48)50-6-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-2H,3-6H2

InChIKey

KTDHXHZTHVKJGC-UHFFFAOYSA-N

Compound name

bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 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]+	809.02368	219.7
[M+Na]+	831.00562	223.1
[M-H]-	807.00912	233.2
[M+NH4]+	826.05022	235.0
[M+K]+	846.97956	238.0
[M+H-H2O]+	791.01366	207.3
[M+HCOO]-	853.01460	233.9
[M+CH3COO]-	867.03025	272.1
[M+Na-2H]-	828.99107	219.2
[M]+	808.01585	217.8
[M]-	808.01695	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.02368

219.7

[M+Na]+

831.00562

223.1

[M-H]-

807.00912

233.2

[M+NH4]+

826.05022

235.0

[M+K]+

846.97956

238.0

[M+H-H2O]+

791.01366

207.3

[M+HCOO]-

853.01460

233.9

[M+CH3COO]-

867.03025

272.1

[M+Na-2H]-

828.99107

219.2

[M]+

808.01585

217.8

[M]-

808.01695

217.8

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

Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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