PubChemLite - 674786-75-5 (C20H17F17O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1(CC(OC1=O)CC(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)OCC

InChI

InChI=1S/C20H17F17O6/c1-3-41-9(38)7-12(10(39)42-4-2)5-8(43-11(12)40)6-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h8H,3-7H2,1-2H3

InChIKey

ZXPKQENNVJKVQL-UHFFFAOYSA-N

Compound name

ethyl 3-(2-ethoxy-2-oxoethyl)-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-oxooxolane-3-carboxylate

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]+	677.08268	203.2
[M+Na]+	699.06462	211.8
[M-H]-	675.06812	216.3
[M+NH4]+	694.10922	220.2
[M+K]+	715.03856	220.0
[M+H-H2O]+	659.07266	196.5
[M+HCOO]-	721.07360	224.9
[M+CH3COO]-	735.08925	261.2
[M+Na-2H]-	697.05007	200.1
[M]+	676.07485	203.8
[M]-	676.07595	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.08268

203.2

[M+Na]+

699.06462

211.8

[M-H]-

675.06812

216.3

[M+NH4]+

694.10922

220.2

[M+K]+

715.03856

220.0

[M+H-H2O]+

659.07266

196.5

[M+HCOO]-

721.07360

224.9

[M+CH3COO]-

735.08925

261.2

[M+Na-2H]-

697.05007

200.1

[M]+

676.07485

203.8

[M]-

676.07595

203.8

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

674786-75-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe