PubChemLite - Dhopflca n=8 (C13H4F20O3)

Structural Information

Molecular Formula

SMILES

C(C(=O)O)OC(C(C(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)F)(F)F

InChI

InChI=1S/C13H4F20O3/c14-3(1-5(15,16)17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)36-2-4(34)35/h1H,2H2,(H,34,35)/b3-1-

InChIKey

OBMDVYGWFYCEQS-IWQZZHSRSA-N

Compound name

2-[(Z)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,11,11,11-icosafluoroundec-9-enoxy]acetic 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]+	588.99141	179.6
[M+Na]+	610.97335	184.4
[M-H]-	586.97685	190.1
[M+NH4]+	606.01795	191.4
[M+K]+	626.94729	194.9
[M+H-H2O]+	570.98139	168.6
[M+HCOO]-	632.98233	195.0
[M+CH3COO]-	646.99798	247.1
[M+Na-2H]-	608.95880	179.2
[M]+	587.98358	176.7
[M]-	587.98468	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.99141

179.6

[M+Na]+

610.97335

184.4

[M-H]-

586.97685

190.1

[M+NH4]+

606.01795

191.4

[M+K]+

626.94729

194.9

[M+H-H2O]+

570.98139

168.6

[M+HCOO]-

632.98233

195.0

[M+CH3COO]-

646.99798

247.1

[M+Na-2H]-

608.95880

179.2

[M]+

587.98358

176.7

[M]-

587.98468

176.7

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

Dhopflca n=8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe