PubChemLite - 68479-73-2 (C44H67O2PS2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC1=CC(=CC=C1)OP(=S)(OC2=CC=CC(=C2)CCCCCCCCCCCC)SCCC3=CC=CC=C3

InChI

InChI=1S/C44H67O2PS2/c1-3-5-7-9-11-13-15-17-19-22-30-41-32-26-34-43(38-41)45-47(48,49-37-36-40-28-24-21-25-29-40)46-44-35-27-33-42(39-44)31-23-20-18-16-14-12-10-8-6-4-2/h21,24-29,32-35,38-39H,3-20,22-23,30-31,36-37H2,1-2H3

InChIKey

HLWABVVKNMHQAZ-UHFFFAOYSA-N

Compound name

bis(3-dodecylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-lambda5-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]+	723.43928	280.2
[M+Na]+	745.42122	276.1
[M-H]-	721.42472	282.6
[M+NH4]+	740.46582	278.5
[M+K]+	761.39516	264.6
[M+H-H2O]+	705.42926	263.8
[M+HCOO]-	767.43020	290.2
[M+CH3COO]-	781.44585	282.7
[M+Na-2H]-	743.40667	268.8
[M]+	722.43145	291.0
[M]-	722.43255	291.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.43928

280.2

[M+Na]+

745.42122

276.1

[M-H]-

721.42472

282.6

[M+NH4]+

740.46582

278.5

[M+K]+

761.39516

264.6

[M+H-H2O]+

705.42926

263.8

[M+HCOO]-

767.43020

290.2

[M+CH3COO]-

781.44585

282.7

[M+Na-2H]-

743.40667

268.8

[M]+

722.43145

291.0

[M]-

722.43255

291.0

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

68479-73-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe