CID 13689

Phosfolan

Structural Information

Molecular Formula

C₇H₁₄NO₃PS₂

SMILES

CCOP(=O)(N=C1SCCS1)OCC

InChI

InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3

InChIKey

ILBONRFSLATCRE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 12
References: 6937
Patents: 255.01527 Da
Monoisotopic Mass: 0.6
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]+	256.02255	150.5
[M+Na]+	278.00449	156.4
[M-H]-	254.00799	153.6
[M+NH4]+	273.04909	170.6
[M+K]+	293.97843	154.9
[M+H-H2O]+	238.01253	142.2
[M+HCOO]-	300.01347	170.4
[M+CH3COO]-	314.02912	193.0
[M+Na-2H]-	275.98994	149.3
[M]+	255.01472	154.9
[M]-	255.01582	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.