PubChemLite - Undecafluorocyclohexanemethanol hydrogen phosphate (C14H5F22O4P)

Structural Information

Molecular Formula

SMILES

C(C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)F)OP(=O)(O)OCC2(C(C(C(C(C2(F)F)(F)F)(F)F)(F)F)(F)F)F

InChI

InChI=1S/C14H5F22O4P/c15-3(5(17,18)9(25,26)13(33,34)10(27,28)6(3,19)20)1-39-41(37,38)40-2-4(16)7(21,22)11(29,30)14(35,36)12(31,32)8(4,23)24/h1-2H2,(H,37,38)

InChIKey

KCRWTWGEXLKBSN-UHFFFAOYSA-N

Compound name

bis[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl] hydrogen 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]+	686.96468	181.7
[M+Na]+	708.94662	201.8
[M-H]-	684.95012	171.4
[M+NH4]+	703.99122	200.7
[M+K]+	724.92056	199.3
[M+H-H2O]+	668.95466	172.8
[M+HCOO]-	730.95560	181.3
[M+CH3COO]-	744.97125	257.9
[M+Na-2H]-	706.93207	185.9
[M]+	685.95685	166.7
[M]-	685.95795	166.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.96468

181.7

[M+Na]+

708.94662

201.8

[M-H]-

684.95012

171.4

[M+NH4]+

703.99122

200.7

[M+K]+

724.92056

199.3

[M+H-H2O]+

668.95466

172.8

[M+HCOO]-

730.95560

181.3

[M+CH3COO]-

744.97125

257.9

[M+Na-2H]-

706.93207

185.9

[M]+

685.95685

166.7

[M]-

685.95795

166.7

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

Undecafluorocyclohexanemethanol hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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