Einecs 258-920-5 (C20H5F35O)

Structural Information

Molecular Formula

SMILES

C1C(O1)CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(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)F)(F)F

InChI

InChI=1S/C20H5F35O/c21-4(22,1-3-2-56-3)6(24,25)8(28,29)10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)17(46,47)15(42,43)13(38,39)11(34,35)9(30,31)7(26,27)5(23,19(50,51)52)20(53,54)55/h3H,1-2H2

InChIKey

OKXFOOHGEWKLIY-UHFFFAOYSA-N

Compound name

2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,17,17,17-dotriacontafluoro-16-(trifluoromethyl)heptadecyl]oxirane

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]+	926.985426	234.9
[M+Na]+	948.967368	237.9
[M-H]-	924.970874	246.5
[M+NH4]+	944.011973	246.7
[M+K]+	964.941308	252.3
[M+H-H2O]+	908.975410	224.2
[M+HCOO]-	970.976351	251.2
[M+CH3COO]-	984.992001	274.8
[M+Na-2H]-	946.952816	238.6
[M]+	925.97760142	234.5
[M]-	925.97869858	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

926.985426

234.9

[M+Na]+

948.967368

237.9

[M-H]-

924.970874

246.5

[M+NH4]+

944.011973

246.7

[M+K]+

964.941308

252.3

[M+H-H2O]+

908.975410

224.2

[M+HCOO]-

970.976351

251.2

[M+CH3COO]-

984.992001

274.8

[M+Na-2H]-

946.952816

238.6

[M]+

925.97760142

234.5

[M]-

925.97869858

234.5

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

Einecs 258-920-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe