PubChemLite - Ns00003856 (C13H20F10O8P2S2)

Structural Information

Molecular Formula

SMILES

C(CSCC(COP(=O)(O)O)(COP(=O)(O)O)CSCCC(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F

InChI

InChI=1S/C13H20F10O8P2S2/c14-10(15,12(18,19)20)1-3-34-7-9(5-30-32(24,25)26,6-31-33(27,28)29)8-35-4-2-11(16,17)13(21,22)23/h1-8H2,(H2,24,25,26)(H2,27,28,29)

InChIKey

RRRKUEQTSCNVJD-UHFFFAOYSA-N

Compound name

[2,2-bis(3,3,4,4,4-pentafluorobutylsulfanylmethyl)-3-phosphonooxypropyl] dihydrogen phosphate

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]+	620.99878	205.9
[M+Na]+	642.98072	200.1
[M-H]-	618.98422	204.4
[M+NH4]+	638.02532	208.3
[M+K]+	658.95466	205.6
[M+H-H2O]+	602.98876	179.4
[M+HCOO]-	664.98970	219.2
[M+CH3COO]-	679.00535	242.1
[M+Na-2H]-	640.96617	189.8
[M]+	619.99095	204.6
[M]-	619.99205	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.99878

205.9

[M+Na]+

642.98072

200.1

[M-H]-

618.98422

204.4

[M+NH4]+

638.02532

208.3

[M+K]+

658.95466

205.6

[M+H-H2O]+

602.98876

179.4

[M+HCOO]-

664.98970

219.2

[M+CH3COO]-

679.00535

242.1

[M+Na-2H]-

640.96617

189.8

[M]+

619.99095

204.6

[M]-

619.99205

204.6

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

Ns00003856

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe