Schembl7092374 (C14HF30O2P)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(F)(F)P(=O)(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)O)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C14HF30O2P/c15-1(9(29,30)31,10(32,33)34)3(17,18)5(21,22)7(25,26)13(41,42)47(45,46)14(43,44)8(27,28)6(23,24)4(19,20)2(16,11(35,36)37)12(38,39)40/h(H,45,46)

InChIKey

JXQXAXAJBUVUTG-UHFFFAOYSA-N

Compound name

bis[1,1,2,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexyl]phosphinic acid

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]+	802.930776	219.1
[M+Na]+	824.912718	220.6
[M-H]-	800.916224	232.1
[M+NH4]+	819.957323	231.0
[M+K]+	840.886658	234.9
[M+H-H2O]+	784.920760	201.1
[M+HCOO]-	846.921701	235.4
[M+CH3COO]-	860.937351	267.1
[M+Na-2H]-	822.898166	219.4
[M]+	801.92295142	215.7
[M]-	801.92404858	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

802.930776

219.1

[M+Na]+

824.912718

220.6

[M-H]-

800.916224

232.1

[M+NH4]+

819.957323

231.0

[M+K]+

840.886658

234.9

[M+H-H2O]+

784.920760

201.1

[M+HCOO]-

846.921701

235.4

[M+CH3COO]-

860.937351

267.1

[M+Na-2H]-

822.898166

219.4

[M]+

801.92295142

215.7

[M]-

801.92404858

215.7

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

Schembl7092374

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe