PubChemLite - Propanedioic acid, 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-, 1,3-bis(4-(ethenyloxy)butyl) ester (C23H27F13O6)

Structural Information

Molecular Formula

SMILES

C=COCCCCOC(=O)C(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)OCCCCOC=C

InChI

InChI=1S/C23H27F13O6/c1-3-39-11-5-7-13-41-16(37)15(17(38)42-14-8-6-12-40-4-2)9-10-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h3-4,15H,1-2,5-14H2

InChIKey

HFIWGHMGTAOCRO-UHFFFAOYSA-N

Compound name

bis(4-ethenoxybutyl) 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate

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]+	647.16731	209.6
[M+Na]+	669.14925	215.3
[M-H]-	645.15275	216.8
[M+NH4]+	664.19385	224.2
[M+K]+	685.12319	223.8
[M+H-H2O]+	629.15729	202.6
[M+HCOO]-	691.15823	221.9
[M+CH3COO]-	705.17388	260.5
[M+Na-2H]-	667.13470	203.4
[M]+	646.15948	208.5
[M]-	646.16058	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.16731

209.6

[M+Na]+

669.14925

215.3

[M-H]-

645.15275

216.8

[M+NH4]+

664.19385

224.2

[M+K]+

685.12319

223.8

[M+H-H2O]+

629.15729

202.6

[M+HCOO]-

691.15823

221.9

[M+CH3COO]-

705.17388

260.5

[M+Na-2H]-

667.13470

203.4

[M]+

646.15948

208.5

[M]-

646.16058

208.5

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

Propanedioic acid, 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-, 1,3-bis(4-(ethenyloxy)butyl) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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