N:2 ftacr n=14 (C21H11F29O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H11F29O2/c1-6(2)5-7(51)52-4-3-8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)21(48,49)50/h1,3-5H2,2H3

InChIKey

IKUMTFVHNDFOQB-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecyl 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]+	847.036876	229.5
[M+Na]+	869.018818	232.3
[M-H]-	845.022324	243.0
[M+NH4]+	864.063423	243.9
[M+K]+	884.992758	248.7
[M+H-H2O]+	829.026860	216.3
[M+HCOO]-	891.027801	242.5
[M+CH3COO]-	905.043451	275.6
[M+Na-2H]-	867.004266	230.1
[M]+	846.02905142	227.4
[M]-	846.03014858	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.036876

229.5

[M+Na]+

869.018818

232.3

[M-H]-

845.022324

243.0

[M+NH4]+

864.063423

243.9

[M+K]+

884.992758

248.7

[M+H-H2O]+

829.026860

216.3

[M+HCOO]-

891.027801

242.5

[M+CH3COO]-

905.043451

275.6

[M+Na-2H]-

867.004266

230.1

[M]+

846.02905142

227.4

[M]-

846.03014858

227.4

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=14

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe