CID 198387

1,3-propanediol, 2-butyl-2-(hydroxymethyl)-, cyclic phosphate (1:1)

Structural Information

Molecular Formula

C₈H₁₅O₄P

SMILES

CCCCC12COP(=O)(OC1)OC2

InChI

InChI=1S/C8H15O4P/c1-2-3-4-8-5-10-13(9,11-6-8)12-7-8/h2-7H2,1H3

InChIKey

GARDUIWQZKWWMM-UHFFFAOYSA-N

Compound name

4-butyl-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 206.0708 Da
Monoisotopic Mass: 1.2
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]+	207.078076	144.2
[M+Na]+	229.060018	149.9
[M-H]-	205.063524	142.0
[M+NH4]+	224.104623	167.7
[M+K]+	245.033958	152.5
[M+H-H2O]+	189.068060	137.0
[M+HCOO]-	251.069001	159.5
[M+CH3COO]-	265.084651	187.8
[M+Na-2H]-	227.045466	156.9
[M]+	206.07025142	151.2
[M]-	206.07134858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe