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]+	809.023676	219.7
[M+Na]+	831.005618	223.1
[M-H]-	807.009124	233.2
[M+NH4]+	826.050223	235.0
[M+K]+	846.979558	238.0
[M+H-H2O]+	791.013660	207.3
[M+HCOO]-	853.014601	233.9
[M+CH3COO]-	867.030251	272.1
[M+Na-2H]-	828.991066	219.2
[M]+	808.01585142	217.8
[M]-	808.01694858	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.023676

219.7

[M+Na]+

831.005618

223.1

[M-H]-

807.009124

233.2

[M+NH4]+

826.050223

235.0

[M+K]+

846.979558

238.0

[M+H-H2O]+

791.013660

207.3

[M+HCOO]-

853.014601

233.9

[M+CH3COO]-

867.030251

272.1

[M+Na-2H]-

828.991066

219.2

[M]+

808.01585142

217.8

[M]-

808.01694858

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

Patent stripe