PubChemLite - 56927-83-4 (C26H22F26O4S2)

Structural Information

Molecular Formula

SMILES

C(COC(=O)C=CC(=O)OCCCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C26H22F26O4S2/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)5-11-57-9-1-7-55-13(53)3-4-14(54)56-8-2-10-58-12-6-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h3-4H,1-2,5-12H2

InChIKey

TYMGDYKDZSSLJM-UHFFFAOYSA-N

Compound name

bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate

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]+	957.06172	257.7
[M+Na]+	979.04366	257.2
[M-H]-	955.04716	264.7
[M+NH4]+	974.08826	271.0
[M+K]+	995.01760	275.0
[M+H-H2O]+	939.05170	244.3
[M+HCOO]-	1001.0526	267.6
[M+CH3COO]-	1015.0683	285.5
[M+Na-2H]-	977.02911	252.1
[M]+	956.05389	258.4
[M]-	956.05499	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

957.06172

257.7

[M+Na]+

979.04366

257.2

[M-H]-

955.04716

264.7

[M+NH4]+

974.08826

271.0

[M+K]+

995.01760

275.0

[M+H-H2O]+

939.05170

244.3

[M+HCOO]-

1001.0526

267.6

[M+CH3COO]-

1015.0683

285.5

[M+Na-2H]-

977.02911

252.1

[M]+

956.05389

258.4

[M]-

956.05499

258.4

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

56927-83-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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