PubChemLite - 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-tetracosafluoro-13-(trifluoromethyl)tetradecyl acrylate (C18H7F27O2)

Structural Information

Molecular Formula

SMILES

C=CC(=O)OCCC(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

InChI

InChI=1S/C18H7F27O2/c1-2-5(46)47-4-3-6(19,20)8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)15(36,37)13(32,33)11(28,29)9(24,25)7(21,17(40,41)42)18(43,44)45/h2H,1,3-4H2

InChIKey

YVLOLDWQUHHGGU-UHFFFAOYSA-N

Compound name

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-tetracosafluoro-13-(trifluoromethyl)tetradecyl] 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]+	769.00874	211.5
[M+Na]+	790.99068	214.9
[M-H]-	766.99418	224.1
[M+NH4]+	786.03528	225.2
[M+K]+	806.96462	229.9
[M+H-H2O]+	750.99872	198.4
[M+HCOO]-	812.99966	227.5
[M+CH3COO]-	827.01531	268.5
[M+Na-2H]-	788.97613	212.4
[M]+	768.00091	209.8
[M]-	768.00201	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

769.00874

211.5

[M+Na]+

790.99068

214.9

[M-H]-

766.99418

224.1

[M+NH4]+

786.03528

225.2

[M+K]+

806.96462

229.9

[M+H-H2O]+

750.99872

198.4

[M+HCOO]-

812.99966

227.5

[M+CH3COO]-

827.01531

268.5

[M+Na-2H]-

788.97613

212.4

[M]+

768.00091

209.8

[M]-

768.00201

209.8

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

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-tetracosafluoro-13-(trifluoromethyl)tetradecyl acrylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe