Phosphorodithioic acid, o,o-diisooctyl s-(10-phenasazinyl) ester (C28H43AsNO2PS2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCOP(=S)(OCCCCCC(C)C)S[As]1C2=CC=CC=C2NC3=CC=CC=C31

InChI

InChI=1S/C28H43AsNO2PS2/c1-23(2)15-7-5-13-21-31-33(34,32-22-14-6-8-16-24(3)4)35-29-25-17-9-11-19-27(25)30-28-20-12-10-18-26(28)29/h9-12,17-20,23-24,30H,5-8,13-16,21-22H2,1-4H3

InChIKey

AUPHQJWTBJHSPG-UHFFFAOYSA-N

Compound name

bis(6-methylheptoxy)-(5H-phenarsazinin-10-ylsulfanyl)-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]+	596.176176	235.7
[M+Na]+	618.158118	235.0
[M-H]-	594.161624	232.6
[M+NH4]+	613.202723	241.4
[M+K]+	634.132058	227.3
[M+H-H2O]+	578.166160	223.7
[M+HCOO]-	640.167101	240.5
[M+CH3COO]-	654.182751	249.3
[M+Na-2H]-	616.143566	229.3
[M]+	595.16835142	241.6
[M]-	595.16944858	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.176176

235.7

[M+Na]+

618.158118

235.0

[M-H]-

594.161624

232.6

[M+NH4]+

613.202723

241.4

[M+K]+

634.132058

227.3

[M+H-H2O]+

578.166160

223.7

[M+HCOO]-

640.167101

240.5

[M+CH3COO]-

654.182751

249.3

[M+Na-2H]-

616.143566

229.3

[M]+

595.16835142

241.6

[M]-

595.16944858

241.6

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

Phosphorodithioic acid, o,o-diisooctyl s-(10-phenasazinyl) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe