Pentamethylenebis(triphenylphosphonium) bromide (C41H40P2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[P+](CCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C41H40P2/c1-8-22-36(23-9-1)42(37-24-10-2-11-25-37,38-26-12-3-13-27-38)34-20-7-21-35-43(39-28-14-4-15-29-39,40-30-16-5-17-31-40)41-32-18-6-19-33-41/h1-6,8-19,22-33H,7,20-21,34-35H2/q+2

InChIKey

YFNMUWGKGLVJEW-UHFFFAOYSA-N

Compound name

triphenyl(5-triphenylphosphaniumylpentyl)phosphanium

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]+	595.267776	268.9
[M+Na]+	617.249718	264.8
[M-H]-	593.253224	279.6
[M+NH4]+	612.294323	267.6
[M+K]+	633.223658	245.6
[M+H-H2O]+	577.257760	252.5
[M+HCOO]-	639.258701	289.9
[M+CH3COO]-	653.274351	246.6
[M+Na-2H]-	615.235166	267.1
[M]+	594.25995142	260.7
[M]-	594.26104858	260.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.267776

268.9

[M+Na]+

617.249718

264.8

[M-H]-

593.253224

279.6

[M+NH4]+

612.294323

267.6

[M+K]+

633.223658

245.6

[M+H-H2O]+

577.257760

252.5

[M+HCOO]-

639.258701

289.9

[M+CH3COO]-

653.274351

246.6

[M+Na-2H]-

615.235166

267.1

[M]+

594.25995142

260.7

[M]-

594.26104858

260.7

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

Pentamethylenebis(triphenylphosphonium) bromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe