CID 29180

18644-16-1

Structural Information

Molecular Formula

C₇H₁₃O₃P

SMILES

CCCC12COP(OC1)OC2

InChI

InChI=1S/C7H13O3P/c1-2-3-7-4-8-11(9-5-7)10-6-7/h2-6H2,1H3

InChIKey

CDJDTHCAFBBBDT-UHFFFAOYSA-N

Compound name

4-propyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 176.06023 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]+	177.06751	138.6
[M+Na]+	199.04945	143.4
[M-H]-	175.05295	136.3
[M+NH4]+	194.09405	161.5
[M+K]+	215.02339	146.3
[M+H-H2O]+	159.05749	131.6
[M+HCOO]-	221.05843	154.0
[M+CH3COO]-	235.07408	183.8
[M+Na-2H]-	197.03490	150.4
[M]+	176.05968	144.0
[M]-	176.06078	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe