CID 13707

Mephosfolan

Structural Information

Molecular Formula

C₈H₁₆NO₃PS₂

SMILES

CCOP(=O)(N=C1SCC(S1)C)OCC

InChI

InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3

InChIKey

LTQSAUHRSCMPLD-UHFFFAOYSA-N

Compound name

N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1
References: 5305
Patents: 269.0309 Da
Monoisotopic Mass: 1.0
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]+	270.03818	154.2
[M+Na]+	292.02012	160.4
[M-H]-	268.02362	157.4
[M+NH4]+	287.06472	173.9
[M+K]+	307.99406	158.6
[M+H-H2O]+	252.02816	145.9
[M+HCOO]-	314.02910	173.6
[M+CH3COO]-	328.04475	197.1
[M+Na-2H]-	290.00557	152.0
[M]+	269.03035	159.3
[M]-	269.03145	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe