CID 118698

Chemagro 5461

Structural Information

Molecular Formula

C₅H₁₂ClOPS₂

SMILES

CCSP(=O)(CCl)SCC

InChI

InChI=1S/C5H12ClOPS2/c1-3-9-8(7,5-6)10-4-2/h3-5H2,1-2H3

InChIKey

GOKBBGQRNIGSLG-UHFFFAOYSA-N

Compound name

1-[chloromethyl(ethylsulfanyl)phosphoryl]sulfanylethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 217.97557 Da
Monoisotopic Mass: 1.7
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]+	218.98285	138.0
[M+Na]+	240.96479	146.0
[M-H]-	216.96829	137.7
[M+NH4]+	236.00939	158.8
[M+K]+	256.93873	141.7
[M+H-H2O]+	200.97283	131.9
[M+HCOO]-	262.97377	151.1
[M+CH3COO]-	276.98942	185.2
[M+Na-2H]-	238.95024	136.7
[M]+	217.97502	144.4
[M]-	217.97612	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.