PubChemLite - Dtxsid501032887 (C8H2F16N2O4S2)

Structural Information

Molecular Formula

SMILES

C1(C(N(C(C(N1C(C(F)(F)S(=O)O)(F)F)(F)F)(F)F)C(C(F)(F)S(=O)O)(F)F)(F)F)(F)F

InChI

InChI=1S/C8H2F16N2O4S2/c9-1(10)2(11,12)26(6(19,20)8(23,24)32(29)30)4(15,16)3(13,14)25(1)5(17,18)7(21,22)31(27)28/h(H,27,28)(H,29,30)

InChIKey

FLYPDIKXDNKURY-UHFFFAOYSA-N

Compound name

1,1,2,2-tetrafluoro-2-[2,2,3,3,5,5,6,6-octafluoro-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)piperazin-1-yl]ethanesulfinic 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]+	558.92732	179.3
[M+Na]+	580.90926	188.9
[M-H]-	556.91276	159.5
[M+NH4]+	575.95386	186.7
[M+K]+	596.88320	184.9
[M+H-H2O]+	540.91730	168.3
[M+HCOO]-	602.91824	162.9
[M+CH3COO]-	616.93389	236.1
[M+Na-2H]-	578.89471	181.9
[M]+	557.91949	160.8
[M]-	557.92059	160.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.92732

179.3

[M+Na]+

580.90926

188.9

[M-H]-

556.91276

159.5

[M+NH4]+

575.95386

186.7

[M+K]+

596.88320

184.9

[M+H-H2O]+

540.91730

168.3

[M+HCOO]-

602.91824

162.9

[M+CH3COO]-

616.93389

236.1

[M+Na-2H]-

578.89471

181.9

[M]+

557.91949

160.8

[M]-

557.92059

160.8

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

Dtxsid501032887

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe