PubChemLite - Ns00006087 (C17H20F18O8P2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H20F18O8P2S2/c18-10(19,12(22,23)14(26,27)16(30,31)32)1-3-46-7-9(5-42-44(36,37)38,6-43-45(39,40)41)8-47-4-2-11(20,21)13(24,25)15(28,29)17(33,34)35/h1-8H2,(H2,36,37,38)(H2,39,40,41)

InChIKey

OZZUTUAAZBZUQA-UHFFFAOYSA-N

Compound name

[2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-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]+	820.98604	237.2
[M+Na]+	842.96798	230.6
[M-H]-	818.97148	242.2
[M+NH4]+	838.01258	244.3
[M+K]+	858.94192	243.7
[M+H-H2O]+	802.97602	208.8
[M+HCOO]-	864.97696	248.9
[M+CH3COO]-	878.99261	268.4
[M+Na-2H]-	840.95343	223.2
[M]+	819.97821	238.5
[M]-	819.97931	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

820.98604

237.2

[M+Na]+

842.96798

230.6

[M-H]-

818.97148

242.2

[M+NH4]+

838.01258

244.3

[M+K]+

858.94192

243.7

[M+H-H2O]+

802.97602

208.8

[M+HCOO]-

864.97696

248.9

[M+CH3COO]-

878.99261

268.4

[M+Na-2H]-

840.95343

223.2

[M]+

819.97821

238.5

[M]-

819.97931

238.5

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

Ns00006087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe