86130-60-1 (C14H7F17O4)

Structural Information

Molecular Formula

SMILES

C(COC(=O)/C=C/C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C14H7F17O4/c15-7(16,3-4-35-6(34)2-1-5(32)33)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-2H,3-4H2,(H,32,33)/b2-1+

InChIKey

ULSWUGAAPQZIFJ-OWOJBTEDSA-N

Compound name

(E)-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-oxobut-2-enoic acid

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]+	563.014536	177.8
[M+Na]+	584.996478	183.1
[M-H]-	560.999984	187.9
[M+NH4]+	580.041083	189.7
[M+K]+	600.970418	191.8
[M+H-H2O]+	545.004520	167.6
[M+HCOO]-	607.005461	193.8
[M+CH3COO]-	621.021111	242.5
[M+Na-2H]-	582.981926	176.2
[M]+	562.00671142	175.6
[M]-	562.00780858	175.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.014536

177.8

[M+Na]+

584.996478

183.1

[M-H]-

560.999984

187.9

[M+NH4]+

580.041083

189.7

[M+K]+

600.970418

191.8

[M+H-H2O]+

545.004520

167.6

[M+HCOO]-

607.005461

193.8

[M+CH3COO]-

621.021111

242.5

[M+Na-2H]-

582.981926

176.2

[M]+

562.00671142

175.6

[M]-

562.00780858

175.6

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

86130-60-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe