PubChemLite - 11059-65-7 (C36H59O2PS2)

Structural Information

Molecular Formula

SMILES

CCCC(C)C(CCC)C(C)CC1=CC=C(C=C1)OP(=S)(OC2=CC=C(C=C2)CC(C)C(CCC)C(C)CCC)S

InChI

InChI=1S/C36H59O2PS2/c1-9-13-27(5)35(15-11-3)29(7)25-31-17-21-33(22-18-31)37-39(40,41)38-34-23-19-32(20-24-34)26-30(8)36(16-12-4)28(6)14-10-2/h17-24,27-30,35-36H,9-16,25-26H2,1-8H3,(H,40,41)

InChIKey

PPHMMPMJCWQDOI-UHFFFAOYSA-N

Compound name

bis[4-(2,4-dimethyl-3-propylheptyl)phenoxy]-sulfanyl-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]+	619.37668	251.6
[M+Na]+	641.35862	247.6
[M-H]-	617.36212	252.7
[M+NH4]+	636.40322	254.3
[M+K]+	657.33256	241.6
[M+H-H2O]+	601.36666	238.9
[M+HCOO]-	663.36760	256.6
[M+CH3COO]-	677.38325	269.5
[M+Na-2H]-	639.34407	236.7
[M]+	618.36885	260.5
[M]-	618.36995	260.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.37668

251.6

[M+Na]+

641.35862

247.6

[M-H]-

617.36212

252.7

[M+NH4]+

636.40322

254.3

[M+K]+

657.33256

241.6

[M+H-H2O]+

601.36666

238.9

[M+HCOO]-

663.36760

256.6

[M+CH3COO]-

677.38325

269.5

[M+Na-2H]-

639.34407

236.7

[M]+

618.36885

260.5

[M]-

618.36995

260.5

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

11059-65-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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