1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]decane (C20H8F34S)

Structural Information

Molecular Formula

SMILES

C(CSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)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

InChI

InChI=1S/C20H8F34S/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-55-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2

InChIKey

HINXQBCQQBVCIK-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)decane

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]+	926.987676	233.4
[M+Na]+	948.969618	234.0
[M-H]-	924.973124	242.7
[M+NH4]+	944.014223	244.1
[M+K]+	964.943558	250.7
[M+H-H2O]+	908.977660	220.4
[M+HCOO]-	970.978601	246.8
[M+CH3COO]-	984.994251	276.9
[M+Na-2H]-	946.955066	235.1
[M]+	925.97985142	230.4
[M]-	925.98094858	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

926.987676

233.4

[M+Na]+

948.969618

234.0

[M-H]-

924.973124

242.7

[M+NH4]+

944.014223

244.1

[M+K]+

964.943558

250.7

[M+H-H2O]+

908.977660

220.4

[M+HCOO]-

970.978601

246.8

[M+CH3COO]-

984.994251

276.9

[M+Na-2H]-

946.955066

235.1

[M]+

925.97985142

230.4

[M]-

925.98094858

230.4

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

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]decane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe