Tris[3-(perfluorooctyl)phenyl]phosphine (C42H12F51P)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)P(C2=CC=CC(=C2)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)C3=CC=CC(=C3)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)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

InChI

InChI=1S/C42H12F51P/c43-19(44,22(49,50)25(55,56)28(61,62)31(67,68)34(73,74)37(79,80)40(85,86)87)13-4-1-7-16(10-13)94(17-8-2-5-14(11-17)20(45,46)23(51,52)26(57,58)29(63,64)32(69,70)35(75,76)38(81,82)41(88,89)90)18-9-3-6-15(12-18)21(47,48)24(53,54)27(59,60)30(65,66)33(71,72)36(77,78)39(83,84)42(91,92)93/h1-12H

InChIKey

VQWYSTZTOSMTTA-UHFFFAOYSA-N

Compound name

tris[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)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]+	1516.993476	324.8
[M+Na]+	1538.975418	326.0
[M-H]-	1514.978924	335.5
[M+NH4]+	1534.020023	332.2
[M+K]+	1554.949358	335.1
[M+H-H2O]+	1498.983460	316.5
[M+HCOO]-	1560.984401	332.6
[M+CH3COO]-	1575.000051	278.2
[M+Na-2H]-	1536.960866	325.2
[M]+	1515.98565142	312.7
[M]-	1515.98674858	312.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1516.993476

324.8

[M+Na]+

1538.975418

326.0

[M-H]-

1514.978924

335.5

[M+NH4]+

1534.020023

332.2

[M+K]+

1554.949358

335.1

[M+H-H2O]+

1498.983460

316.5

[M+HCOO]-

1560.984401

332.6

[M+CH3COO]-

1575.000051

278.2

[M+Na-2H]-

1536.960866

325.2

[M]+

1515.98565142

312.7

[M]-

1515.98674858

312.7

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

Tris[3-(perfluorooctyl)phenyl]phosphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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