PubChemLite - 4,4''-bis(4,4,5,5,6,6,6-heptafluoro-1,3-dioxohexyl)-o-terphenyl-4'-sulfonyl chloride (C30H15ClF14O6S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C=C(C=C2)S(=O)(=O)Cl)C3=CC=C(C=C3)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F

InChI

InChI=1S/C30H15ClF14O6S/c31-52(50,51)18-9-10-19(14-1-5-16(6-2-14)21(46)12-23(48)25(32,33)27(36,37)29(40,41)42)20(11-18)15-3-7-17(8-4-15)22(47)13-24(49)26(34,35)28(38,39)30(43,44)45/h1-11H,12-13H2

InChIKey

SXOYJUDQQHVGHW-UHFFFAOYSA-N

Compound name

3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]benzenesulfonyl chloride

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]+	805.01271	249.7
[M+Na]+	826.99465	256.3
[M-H]-	802.99815	243.0
[M+NH4]+	822.03925	232.4
[M+K]+	842.96859	250.2
[M+H-H2O]+	787.00269	231.8
[M+HCOO]-	849.00363	237.2
[M+CH3COO]-	863.01928	279.2
[M+Na-2H]-	824.98010	249.2
[M]+	804.00488	239.1
[M]-	804.00598	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.01271

249.7

[M+Na]+

826.99465

256.3

[M-H]-

802.99815

243.0

[M+NH4]+

822.03925

232.4

[M+K]+

842.96859

250.2

[M+H-H2O]+

787.00269

231.8

[M+HCOO]-

849.00363

237.2

[M+CH3COO]-

863.01928

279.2

[M+Na-2H]-

824.98010

249.2

[M]+

804.00488

239.1

[M]-

804.00598

239.1

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

4,4''-bis(4,4,5,5,6,6,6-heptafluoro-1,3-dioxohexyl)-o-terphenyl-4'-sulfonyl chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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