Dtxsid20881131 (C18H5F23O4S)

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(C(C(F)(F)F)(F)F)(C(F)(F)F)F)F)S(=O)(=O)O

InChI

InChI=1S/C18H5F23O4S/c19-8(45-5-1-3-6(4-2-5)46(42,43)44)7(10(20,15(30,31)32)13(25,26)18(39,40)41)9(14(27,28)29,11(21,22)16(33,34)35)12(23,24)17(36,37)38/h1-4H,(H,42,43,44)

InChIKey

BRLUCSNICFISSL-UHFFFAOYSA-N

Compound name

4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonic 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]+	754.961376	205.6
[M+Na]+	776.943318	209.4
[M-H]-	752.946824	217.3
[M+NH4]+	771.987923	219.0
[M+K]+	792.917258	221.1
[M+H-H2O]+	736.951360	193.6
[M+HCOO]-	798.952301	223.0
[M+CH3COO]-	812.967951	262.6
[M+Na-2H]-	774.928766	204.4
[M]+	753.95355142	204.9
[M]-	753.95464858	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

754.961376

205.6

[M+Na]+

776.943318

209.4

[M-H]-

752.946824

217.3

[M+NH4]+

771.987923

219.0

[M+K]+

792.917258

221.1

[M+H-H2O]+

736.951360

193.6

[M+HCOO]-

798.952301

223.0

[M+CH3COO]-

812.967951

262.6

[M+Na-2H]-

774.928766

204.4

[M]+

753.95355142

204.9

[M]-

753.95464858

204.9

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

Dtxsid20881131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe