PubChemLite - Einecs 240-236-3 (C21H9F31O3)

Structural Information

Molecular Formula

SMILES

C=C(C(=O)OCCCC(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)O

InChI

InChI=1S/C21H9F31O3/c1-5(53)6(54)55-4-2-3-7(22,23)9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)18(43,44)16(39,40)14(35,36)12(31,32)10(27,28)8(24,20(47,48)49)21(50,51)52/h53H,1-4H2

InChIKey

WVZPPSUMWZROGE-UHFFFAOYSA-N

Compound name

[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-octacosafluoro-16-(trifluoromethyl)heptadecyl] 2-hydroxyprop-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]+	899.01298	233.5
[M+Na]+	920.99492	235.2
[M-H]-	896.99842	247.6
[M+NH4]+	916.03952	247.0
[M+K]+	936.96886	251.7
[M+H-H2O]+	881.00296	219.9
[M+HCOO]-	943.00390	245.2
[M+CH3COO]-	957.01955	275.8
[M+Na-2H]-	918.98037	234.3
[M]+	898.00515	230.7
[M]-	898.00625	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

899.01298

233.5

[M+Na]+

920.99492

235.2

[M-H]-

896.99842

247.6

[M+NH4]+

916.03952

247.0

[M+K]+

936.96886

251.7

[M+H-H2O]+

881.00296

219.9

[M+HCOO]-

943.00390

245.2

[M+CH3COO]-

957.01955

275.8

[M+Na-2H]-

918.98037

234.3

[M]+

898.00515

230.7

[M]-

898.00625

230.7

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

Einecs 240-236-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe