PubChemLite - 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl dihydrogen phosphate (C12H6F21O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H6F21O4P/c13-3(14,1-2-37-38(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H2,34,35,36)

InChIKey

MCYKSXMNSXNCIY-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 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]+	644.97414	190.4
[M+Na]+	666.95608	191.7
[M-H]-	642.95958	201.0
[M+NH4]+	662.00068	200.4
[M+K]+	682.93002	202.8
[M+H-H2O]+	626.96412	170.6
[M+HCOO]-	688.96506	208.4
[M+CH3COO]-	702.98071	252.7
[M+Na-2H]-	664.94153	186.7
[M]+	643.96631	187.7
[M]-	643.96741	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.97414

190.4

[M+Na]+

666.95608

191.7

[M-H]-

642.95958

201.0

[M+NH4]+

662.00068

200.4

[M+K]+

682.93002

202.8

[M+H-H2O]+

626.96412

170.6

[M+HCOO]-

688.96506

208.4

[M+CH3COO]-

702.98071

252.7

[M+Na-2H]-

664.94153

186.7

[M]+

643.96631

187.7

[M]-

643.96741

187.7

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

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl dihydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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