CID 122480

29777-85-3

Structural Information

Molecular Formula

C₇H₁₃O₄PS

SMILES

COCCOP(=O)(OC)SCC#C

InChI

InChI=1S/C7H13O4PS/c1-4-7-13-12(8,10-3)11-6-5-9-2/h1H,5-7H2,2-3H3

InChIKey

JBVOUMDVJOUOOW-UHFFFAOYSA-N

Compound name

3-[methoxy(2-methoxyethoxy)phosphoryl]sulfanylprop-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.02722 Da
Monoisotopic Mass: -0.1
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]+	225.034496	141.7
[M+Na]+	247.016438	150.8
[M-H]-	223.019944	141.2
[M+NH4]+	242.061043	159.3
[M+K]+	262.990378	150.6
[M+H-H2O]+	207.024480	129.0
[M+HCOO]-	269.025421	159.7
[M+CH3COO]-	283.041071	194.3
[M+Na-2H]-	245.001886	143.0
[M]+	224.02667142	145.0
[M]-	224.02776858	145.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.