PubChemLite - Einecs 303-136-1 (C21H9F31O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H9F31O2/c1-5(2)6(53)54-4-3-7(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/h1,3-4H2,2H3

InChIKey

WSPGUHLVXPTGNB-UHFFFAOYSA-N

Compound name

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,16,16,16-octacosafluoro-15-(trifluoromethyl)hexadecyl] 2-methylprop-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]+	883.01802	234.3
[M+Na]+	904.99996	236.9
[M-H]-	881.00346	248.3
[M+NH4]+	900.04456	248.6
[M+K]+	920.97390	253.3
[M+H-H2O]+	865.00800	221.3
[M+HCOO]-	927.00894	247.0
[M+CH3COO]-	941.02459	276.2
[M+Na-2H]-	902.98541	235.6
[M]+	882.01019	231.8
[M]-	882.01129	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

883.01802

234.3

[M+Na]+

904.99996

236.9

[M-H]-

881.00346

248.3

[M+NH4]+

900.04456

248.6

[M+K]+

920.97390

253.3

[M+H-H2O]+

865.00800

221.3

[M+HCOO]-

927.00894

247.0

[M+CH3COO]-

941.02459

276.2

[M+Na-2H]-

902.98541

235.6

[M]+

882.01019

231.8

[M]-

882.01129

231.8

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

Einecs 303-136-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe