PubChemLite - Einecs 276-567-5 (C22H14F29NO4S)

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(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/C22H14F29NO4S/c1-3-8(53)56-6-5-52(2)57(54,55)7-4-9(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)21(47,48)22(49,50)51/h3H,1,4-7H2,2H3

InChIKey

MHATVVUCLRUMRB-UHFFFAOYSA-N

Compound name

2-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfonyl)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]+	940.02535	245.1
[M+Na]+	962.00729	247.4
[M-H]-	938.01079	260.4
[M+NH4]+	957.05189	261.1
[M+K]+	977.98123	264.1
[M+H-H2O]+	922.01533	231.3
[M+HCOO]-	984.01627	257.3
[M+CH3COO]-	998.03192	282.6
[M+Na-2H]-	959.99274	244.7
[M]+	939.01752	245.2
[M]-	939.01862	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

940.02535

245.1

[M+Na]+

962.00729

247.4

[M-H]-

938.01079

260.4

[M+NH4]+

957.05189

261.1

[M+K]+

977.98123

264.1

[M+H-H2O]+

922.01533

231.3

[M+HCOO]-

984.01627

257.3

[M+CH3COO]-

998.03192

282.6

[M+Na-2H]-

959.99274

244.7

[M]+

939.01752

245.2

[M]-

939.01862

245.2

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

Einecs 276-567-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe