PubChemLite - Bis(3-(perfluoroethyl)-1-(9-bromononyl)propyl) thioether (C28H46Br2F10S)

Structural Information

Molecular Formula

SMILES

C(CCCCC(CCC(C(F)(F)F)(F)F)SC(CCCCCCCCCBr)CCC(C(F)(F)F)(F)F)CCCCBr

InChI

InChI=1S/C28H46Br2F10S/c29-21-13-9-5-1-3-7-11-15-23(17-19-25(31,32)27(35,36)37)41-24(18-20-26(33,34)28(38,39)40)16-12-8-4-2-6-10-14-22-30/h23-24H,1-22H2

InChIKey

WQHQFCSCTUPZTN-UHFFFAOYSA-N

Compound name

14-bromo-5-(14-bromo-1,1,1,2,2-pentafluorotetradecan-5-yl)sulfanyl-1,1,1,2,2-pentafluorotetradecane

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]+	763.15998	293.6
[M+Na]+	785.14192	296.6
[M-H]-	761.14542	285.3
[M+NH4]+	780.18652	296.9
[M+K]+	801.11586	304.1
[M+H-H2O]+	745.14996	287.8
[M+HCOO]-	807.15090	298.3
[M+CH3COO]-	821.16655	267.6
[M+Na-2H]-	783.12737	281.7
[M]+	762.15215	290.0
[M]-	762.15325	290.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

763.15998

293.6

[M+Na]+

785.14192

296.6

[M-H]-

761.14542

285.3

[M+NH4]+

780.18652

296.9

[M+K]+

801.11586

304.1

[M+H-H2O]+

745.14996

287.8

[M+HCOO]-

807.15090

298.3

[M+CH3COO]-

821.16655

267.6

[M+Na-2H]-

783.12737

281.7

[M]+

762.15215

290.0

[M]-

762.15325

290.0

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

Bis(3-(perfluoroethyl)-1-(9-bromononyl)propyl) thioether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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