PubChemLite - Schembl10910959 (C16H5F19O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H5F19O4S/c17-10(18,19)7(8(11(20,21)22)39-5-1-3-6(4-2-5)40(36,37)38)9(14(27,28)29,12(23,24)15(30,31)32)13(25,26)16(33,34)35/h1-4H,(H,36,37,38)

InChIKey

WOHXQLVTVQETQY-UHFFFAOYSA-N

Compound name

4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-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]+	654.96778	189.1
[M+Na]+	676.94972	194.1
[M-H]-	652.95322	198.7
[M+NH4]+	671.99432	201.3
[M+K]+	692.92366	202.6
[M+H-H2O]+	636.95776	178.7
[M+HCOO]-	698.95870	207.9
[M+CH3COO]-	712.97435	250.8
[M+Na-2H]-	674.93517	187.3
[M]+	653.95995	188.3
[M]-	653.96105	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.96778

189.1

[M+Na]+

676.94972

194.1

[M-H]-

652.95322

198.7

[M+NH4]+

671.99432

201.3

[M+K]+

692.92366

202.6

[M+H-H2O]+

636.95776

178.7

[M+HCOO]-

698.95870

207.9

[M+CH3COO]-

712.97435

250.8

[M+Na-2H]-

674.93517

187.3

[M]+

653.95995

188.3

[M]-

653.96105

188.3

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

Schembl10910959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe