PubChemLite - 2-propenethioic acid, 2-methyl-, s-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-eicosafluoro-11-(trifluoromethyl)dodecyl) ester (C17H9F23OS)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)SCCC(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

InChI

InChI=1S/C17H9F23OS/c1-5(2)6(41)42-4-3-7(18,19)9(21,22)11(25,26)13(29,30)15(33,34)14(31,32)12(27,28)10(23,24)8(20,16(35,36)37)17(38,39)40/h1,3-4H2,2H3

InChIKey

ZBPHBMSKQBHWJR-UHFFFAOYSA-N

Compound name

S-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enethioate

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]+	699.00798	212.4
[M+Na]+	720.98992	215.7
[M-H]-	696.99342	221.2
[M+NH4]+	716.03452	225.0
[M+K]+	736.96386	230.2
[M+H-H2O]+	680.99796	199.7
[M+HCOO]-	742.99890	226.4
[M+CH3COO]-	757.01455	262.4
[M+Na-2H]-	718.97537	210.7
[M]+	698.00015	211.9
[M]-	698.00125	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.00798

212.4

[M+Na]+

720.98992

215.7

[M-H]-

696.99342

221.2

[M+NH4]+

716.03452

225.0

[M+K]+

736.96386

230.2

[M+H-H2O]+

680.99796

199.7

[M+HCOO]-

742.99890

226.4

[M+CH3COO]-

757.01455

262.4

[M+Na-2H]-

718.97537

210.7

[M]+

698.00015

211.9

[M]-

698.00125

211.9

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

2-propenethioic acid, 2-methyl-, s-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-eicosafluoro-11-(trifluoromethyl)dodecyl) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe