PubChemLite - Einecs 267-365-8 (C27H26F6O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C=C(C=C1)C(C2=CC(=C(C=C2)C(=O)OCC)C(=O)OCC)(C(F)(F)F)C(F)(F)F)C(=O)OCC

InChI

InChI=1S/C27H26F6O8/c1-5-38-21(34)17-11-9-15(13-19(17)23(36)40-7-3)25(26(28,29)30,27(31,32)33)16-10-12-18(22(35)39-6-2)20(14-16)24(37)41-8-4/h9-14H,5-8H2,1-4H3

InChIKey

SHDCCUHYEVELSX-UHFFFAOYSA-N

Compound name

diethyl 4-[2-[3,4-bis(ethoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-dicarboxylate

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]+	593.16048	229.5
[M+Na]+	615.14242	234.6
[M-H]-	591.14592	228.0
[M+NH4]+	610.18702	210.4
[M+K]+	631.11636	233.2
[M+H-H2O]+	575.15046	216.3
[M+HCOO]-	637.15140	215.2
[M+CH3COO]-	651.16705	254.5
[M+Na-2H]-	613.12787	225.4
[M]+	592.15265	231.5
[M]-	592.15375	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.16048

229.5

[M+Na]+

615.14242

234.6

[M-H]-

591.14592

228.0

[M+NH4]+

610.18702

210.4

[M+K]+

631.11636

233.2

[M+H-H2O]+

575.15046

216.3

[M+HCOO]-

637.15140

215.2

[M+CH3COO]-

651.16705

254.5

[M+Na-2H]-

613.12787

225.4

[M]+

592.15265

231.5

[M]-

592.15375

231.5

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

Einecs 267-365-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe