PubChemLite - 649559-68-2 (C42H38N2O2P2)

Structural Information

Molecular Formula

SMILES

CN1CCOC2=C1C=CC(=C2C3=C(C=CC4=C3OCCN4C)P(C5=CC=CC=C5)C6=CC=CC=C6)P(C7=CC=CC=C7)C8=CC=CC=C8

InChI

InChI=1S/C42H38N2O2P2/c1-43-27-29-45-41-35(43)23-25-37(47(31-15-7-3-8-16-31)32-17-9-4-10-18-32)39(41)40-38(26-24-36-42(40)46-30-28-44(36)2)48(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-26H,27-30H2,1-2H3

InChIKey

KSYUVEBIHJNKIE-UHFFFAOYSA-N

Compound name

[8-(7-diphenylphosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane

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]+	665.24812	267.1
[M+Na]+	687.23006	264.9
[M-H]-	663.23356	277.8
[M+NH4]+	682.27466	260.0
[M+K]+	703.20400	259.7
[M+H-H2O]+	647.23810	242.4
[M+HCOO]-	709.23904	279.5
[M+CH3COO]-	723.25469	266.4
[M+Na-2H]-	685.21551	253.8
[M]+	664.24029	258.1
[M]-	664.24139	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.24812

267.1

[M+Na]+

687.23006

264.9

[M-H]-

663.23356

277.8

[M+NH4]+

682.27466

260.0

[M+K]+

703.20400

259.7

[M+H-H2O]+

647.23810

242.4

[M+HCOO]-

709.23904

279.5

[M+CH3COO]-

723.25469

266.4

[M+Na-2H]-

685.21551

253.8

[M]+

664.24029

258.1

[M]-

664.24139

258.1

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

649559-68-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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