94200-53-0 (C20H8F35O5P)

Structural Information

Molecular Formula

SMILES

C(C(COP(=O)(O)O)O)C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C20H8F35O5P/c21-4(22,1-3(56)2-60-61(57,58)59)6(24,25)8(28,29)10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)17(46,47)15(42,43)13(38,39)11(34,35)9(30,31)7(26,27)5(23,19(50,51)52)20(53,54)55/h3,56H,1-2H2,(H2,57,58,59)

InChIKey

NHRSTIMJUAZKIG-UHFFFAOYSA-N

Compound name

[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,19,19,19-dotriacontafluoro-2-hydroxy-18-(trifluoromethyl)nonadecyl] 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]+	1024.962276	257.1
[M+Na]+	1046.944218	256.1
[M-H]-	1022.947724	271.4
[M+NH4]+	1041.988823	268.2
[M+K]+	1062.918158	271.7
[M+H-H2O]+	1006.952260	239.6
[M+HCOO]-	1068.953201	267.1
[M+CH3COO]-	1082.968851	277.4
[M+Na-2H]-	1044.929666	256.2
[M]+	1023.95445142	253.2
[M]-	1023.95554858	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1024.962276

257.1

[M+Na]+

1046.944218

256.1

[M-H]-

1022.947724

271.4

[M+NH4]+

1041.988823

268.2

[M+K]+

1062.918158

271.7

[M+H-H2O]+

1006.952260

239.6

[M+HCOO]-

1068.953201

267.1

[M+CH3COO]-

1082.968851

277.4

[M+Na-2H]-

1044.929666

256.2

[M]+

1023.95445142

253.2

[M]-

1023.95554858

253.2

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

94200-53-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe