PubChemLite - Dtxsid60881130 (C14H5F15O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1OC(C(=C(C(C(F)(F)F)(F)F)C(F)(F)F)C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)O

InChI

InChI=1S/C14H5F15O4S/c15-9(16,13(24,25)26)7(11(18,19)20)8(12(21,22)23)10(17,14(27,28)29)33-5-1-3-6(4-2-5)34(30,31)32/h1-4H,(H,30,31,32)

InChIKey

QJDKWYOZAMRUAX-UHFFFAOYSA-N

Compound name

4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonic acid

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]+	554.97418	200.0
[M+Na]+	576.95612	208.0
[M-H]-	552.95962	185.6
[M+NH4]+	572.00072	183.3
[M+K]+	592.93006	203.3
[M+H-H2O]+	536.96416	183.9
[M+HCOO]-	598.96510	192.7
[M+CH3COO]-	612.98075	236.7
[M+Na-2H]-	574.94157	200.8
[M]+	553.96635	180.2
[M]-	553.96745	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.97418

200.0

[M+Na]+

576.95612

208.0

[M-H]-

552.95962

185.6

[M+NH4]+

572.00072

183.3

[M+K]+

592.93006

203.3

[M+H-H2O]+

536.96416

183.9

[M+HCOO]-

598.96510

192.7

[M+CH3COO]-

612.98075

236.7

[M+Na-2H]-

574.94157

200.8

[M]+

553.96635

180.2

[M]-

553.96745

180.2

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

Dtxsid60881130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe