PubChemLite - N:2 ftacr n=10 (C17H11F21O2)

Structural Information

Molecular Formula

SMILES

CC(=C)CC(=O)OCCC(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

InChI

InChI=1S/C17H11F21O2/c1-6(2)5-7(39)40-4-3-8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h1,3-5H2,2H3

InChIKey

BLELVNRUAGACOR-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 3-methylbut-3-enoate

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]+	647.04964	198.3
[M+Na]+	669.03158	203.4
[M-H]-	645.03508	209.1
[M+NH4]+	664.07618	211.9
[M+K]+	685.00552	216.1
[M+H-H2O]+	629.03962	186.7
[M+HCOO]-	691.04056	213.8
[M+CH3COO]-	705.05621	258.6
[M+Na-2H]-	667.01703	197.4
[M]+	646.04181	196.8
[M]-	646.04291	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.04964

198.3

[M+Na]+

669.03158

203.4

[M-H]-

645.03508

209.1

[M+NH4]+

664.07618

211.9

[M+K]+

685.00552

216.1

[M+H-H2O]+

629.03962

186.7

[M+HCOO]-

691.04056

213.8

[M+CH3COO]-

705.05621

258.6

[M+Na-2H]-

667.01703

197.4

[M]+

646.04181

196.8

[M]-

646.04291

196.8

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

N:2 ftacr n=10

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe