PubChemLite - Einecs 276-565-4 (C20H14F25NO4S)

Structural Information

Molecular Formula

SMILES

CN(CCOC(=O)C=C)S(=O)(=O)CCC(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

InChI

InChI=1S/C20H14F25NO4S/c1-3-8(47)50-6-5-46(2)51(48,49)7-4-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h3H,1,4-7H2,2H3

InChIKey

JDZXXQOQZYTYCL-UHFFFAOYSA-N

Compound name

2-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)amino]ethyl prop-2-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]+	840.03168	230.5
[M+Na]+	862.01362	233.7
[M-H]-	838.01712	245.1
[M+NH4]+	857.05822	246.8
[M+K]+	877.98756	249.3
[M+H-H2O]+	822.02166	216.8
[M+HCOO]-	884.02260	244.0
[M+CH3COO]-	898.03825	277.6
[M+Na-2H]-	859.99907	229.2
[M]+	839.02385	231.1
[M]-	839.02495	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

840.03168

230.5

[M+Na]+

862.01362

233.7

[M-H]-

838.01712

245.1

[M+NH4]+

857.05822

246.8

[M+K]+

877.98756

249.3

[M+H-H2O]+

822.02166

216.8

[M+HCOO]-

884.02260

244.0

[M+CH3COO]-

898.03825

277.6

[M+Na-2H]-

859.99907

229.2

[M]+

839.02385

231.1

[M]-

839.02495

231.1

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

Einecs 276-565-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe