N:2 ftacr n=13 (C20H11F27O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H11F27O2/c1-6(2)5-7(48)49-4-3-8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)19(43,44)20(45,46)47/h1,3-5H2,2H3

InChIKey

TUPHKPNNQLAGOA-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptacosafluoropentadecyl 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]+	797.040076	221.9
[M+Na]+	819.022018	225.2
[M-H]-	795.025524	234.9
[M+NH4]+	814.066623	236.3
[M+K]+	834.995958	241.0
[M+H-H2O]+	779.030060	208.8
[M+HCOO]-	841.031001	235.5
[M+CH3COO]-	855.046651	272.5
[M+Na-2H]-	817.007466	222.0
[M]+	796.03225142	220.0
[M]-	796.03334858	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.040076

221.9

[M+Na]+

819.022018

225.2

[M-H]-

795.025524

234.9

[M+NH4]+

814.066623

236.3

[M+K]+

834.995958

241.0

[M+H-H2O]+

779.030060

208.8

[M+HCOO]-

841.031001

235.5

[M+CH3COO]-

855.046651

272.5

[M+Na-2H]-

817.007466

222.0

[M]+

796.03225142

220.0

[M]-

796.03334858

220.0

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=13

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe