PubChemLite - Tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphine (C42H24F39P)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)P(C2=CC=C(C=C2)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C3=CC=C(C=C3)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C42H24F39P/c43-25(44,28(49,50)31(55,56)34(61,62)37(67,68)40(73,74)75)16-13-19-1-7-22(8-2-19)82(23-9-3-20(4-10-23)14-17-26(45,46)29(51,52)32(57,58)35(63,64)38(69,70)41(76,77)78)24-11-5-21(6-12-24)15-18-27(47,48)30(53,54)33(59,60)36(65,66)39(71,72)42(79,80)81/h1-12H,13-18H2

InChIKey

FQHAQDHIVUWHLC-UHFFFAOYSA-N

Compound name

tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)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]+	1301.1065	291.8
[M+Na]+	1323.0884	294.2
[M-H]-	1299.0919	302.7
[M+NH4]+	1318.1330	303.1
[M+K]+	1339.0624	307.5
[M+H-H2O]+	1283.0965	278.7
[M+HCOO]-	1345.0974	305.4
[M+CH3COO]-	1359.1131	295.5
[M+Na-2H]-	1321.0739	290.5
[M]+	1300.0987	285.5
[M]-	1300.0997	285.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1301.1065

291.8

[M+Na]+

1323.0884

294.2

[M-H]-

1299.0919

302.7

[M+NH4]+

1318.1330

303.1

[M+K]+

1339.0624

307.5

[M+H-H2O]+

1283.0965

278.7

[M+HCOO]-

1345.0974

305.4

[M+CH3COO]-

1359.1131

295.5

[M+Na-2H]-

1321.0739

290.5

[M]+

1300.0987

285.5

[M]-

1300.0997

285.5

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

Tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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