Ns00011098 (C14H2F24O)

Structural Information

Molecular Formula

SMILES

C(=C(/C(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)F)(F)F)\F)\C=O

InChI

InChI=1S/C14H2F24O/c15-3(1-2-39)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)38/h1-2H/b3-1-

InChIKey

TWRHWDHUEHAXHU-IWQZZHSRSA-N

Compound name

(Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tetracosafluorotetradec-2-enal

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]+	642.979476	189.2
[M+Na]+	664.961418	194.1
[M-H]-	640.964924	200.0
[M+NH4]+	660.006023	201.6
[M+K]+	680.935358	206.8
[M+H-H2O]+	624.969460	177.2
[M+HCOO]-	686.970401	206.9
[M+CH3COO]-	700.986051	256.0
[M+Na-2H]-	662.946866	190.6
[M]+	641.97165142	186.9
[M]-	641.97274858	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.979476

189.2

[M+Na]+

664.961418

194.1

[M-H]-

640.964924

200.0

[M+NH4]+

660.006023

201.6

[M+K]+

680.935358

206.8

[M+H-H2O]+

624.969460

177.2

[M+HCOO]-

686.970401

206.9

[M+CH3COO]-

700.986051

256.0

[M+Na-2H]-

662.946866

190.6

[M]+

641.97165142

186.9

[M]-

641.97274858

186.9

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

Ns00011098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe