CID 110397

Einecs 271-126-3

Structural Information

Molecular Formula

C₉H₂₁O₂PS₂

SMILES

CCCCCOP(=S)(OCC(C)C)S

InChI

InChI=1S/C9H21O2PS2/c1-4-5-6-7-10-12(13,14)11-8-9(2)3/h9H,4-8H2,1-3H3,(H,13,14)

InChIKey

KEZYTBRZEHSOTF-UHFFFAOYSA-N

Compound name

2-methylpropoxy-pentoxy-sulfanyl-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 52
Patents: 256.07205 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

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]+	257.07933	155.4
[M+Na]+	279.06127	160.6
[M-H]-	255.06477	153.9
[M+NH4]+	274.10587	173.5
[M+K]+	295.03521	157.9
[M+H-H2O]+	239.06931	147.1
[M+HCOO]-	301.07025	170.8
[M+CH3COO]-	315.08590	195.9
[M+Na-2H]-	277.04672	151.7
[M]+	256.07150	162.5
[M]-	256.07260	162.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe