62512-90-7 (C36H12F39O3P)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)P(C2=CC=C(C=C2)C(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)C3=CC=C(C=C3)C(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F

InChI

InChI=1S/C36H12F39O3P/c37-19(38,25(49,31(61,62)63)76-34(70,71)22(43,44)28(52,53)54)13-1-7-16(8-2-13)79(17-9-3-14(4-10-17)20(39,40)26(50,32(64,65)66)77-35(72,73)23(45,46)29(55,56)57)18-11-5-15(6-12-18)21(41,42)27(51,33(67,68)69)78-36(74,75)24(47,48)30(58,59)60/h1-12H

InChIKey

CRUUUYCRBZBYNA-UHFFFAOYSA-N

Compound name

tris[4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]phenyl]phosphane

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]+	1264.997376	281.2
[M+Na]+	1286.979318	283.7
[M-H]-	1262.982824	293.7
[M+NH4]+	1282.023923	293.4
[M+K]+	1302.953258	296.0
[M+H-H2O]+	1246.987360	268.5
[M+HCOO]-	1308.988301	295.6
[M+CH3COO]-	1323.003951	291.2
[M+Na-2H]-	1284.964766	281.0
[M]+	1263.98955142	275.7
[M]-	1263.99064858	275.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1264.997376

281.2

[M+Na]+

1286.979318

283.7

[M-H]-

1262.982824

293.7

[M+NH4]+

1282.023923

293.4

[M+K]+

1302.953258

296.0

[M+H-H2O]+

1246.987360

268.5

[M+HCOO]-

1308.988301

295.6

[M+CH3COO]-

1323.003951

291.2

[M+Na-2H]-

1284.964766

281.0

[M]+

1263.98955142

275.7

[M]-

1263.99064858

275.7

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

62512-90-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe