PubChemLite - 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]+	595.26778	268.9
[M+Na]+	617.24972	264.8
[M-H]-	593.25322	279.6
[M+NH4]+	612.29432	267.6
[M+K]+	633.22366	245.6
[M+H-H2O]+	577.25776	252.5
[M+HCOO]-	639.25870	289.9
[M+CH3COO]-	653.27435	246.6
[M+Na-2H]-	615.23517	267.1
[M]+	594.25995	260.7
[M]-	594.26105	260.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.26778

268.9

[M+Na]+

617.24972

264.8

[M-H]-

593.25322

279.6

[M+NH4]+

612.29432

267.6

[M+K]+

633.22366

245.6

[M+H-H2O]+

577.25776

252.5

[M+HCOO]-

639.25870

289.9

[M+CH3COO]-

653.27435

246.6

[M+Na-2H]-

615.23517

267.1

[M]+

594.25995

260.7

[M]-

594.26105

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