PubChemLite - 85684-45-3 (C31H35N3P)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC[P+]2(CN(CN(C2)C3=CC=C(C=C3)C)C4=CC=C(C=C4)C)C5=CC=CC=C5

InChI

InChI=1S/C31H35N3P/c1-25-9-15-28(16-10-25)32-21-35(31-7-5-4-6-8-31)23-33(29-17-11-26(2)12-18-29)22-34(24-35)30-19-13-27(3)14-20-30/h4-20,32H,21-24H2,1-3H3/q+1

InChIKey

SGWFFCNBQSJYSU-UHFFFAOYSA-N

Compound name

N-[[1,3-bis(4-methylphenyl)-5-phenyl-1,3,5-diazaphosphinan-5-ium-5-yl]methyl]-4-methylaniline

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]+	481.26415	228.6
[M+Na]+	503.24609	231.0
[M-H]-	479.24959	238.4
[M+NH4]+	498.29069	233.4
[M+K]+	519.22003	217.1
[M+H-H2O]+	463.25413	212.8
[M+HCOO]-	525.25507	248.0
[M+CH3COO]-	539.27072	236.8
[M+Na-2H]-	501.23154	226.6
[M]+	480.25632	221.8
[M]-	480.25742	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.26415

228.6

[M+Na]+

503.24609

231.0

[M-H]-

479.24959

238.4

[M+NH4]+

498.29069

233.4

[M+K]+

519.22003

217.1

[M+H-H2O]+

463.25413

212.8

[M+HCOO]-

525.25507

248.0

[M+CH3COO]-

539.27072

236.8

[M+Na-2H]-

501.23154

226.6

[M]+

480.25632

221.8

[M]-

480.25742

221.8

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

85684-45-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe