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

6
Annotation Hits: 12
References: 5998
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	152.1
[M+Na]+	278.00449	157.9
[M+NH4]+	273.04909	159.4
[M+K]+	293.97843	152.0
[M-H]-	254.00799	152.1
[M+Na-2H]-	275.98994	153.7
[M]+	255.01472	153.4
[M]-	255.01582	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe