CID 39891

4-isopropylbicyclophosphate

Structural Information

Molecular Formula

C₇H₁₃O₄P

SMILES

CC(C)C12COP(=O)(OC1)OC2

InChI

InChI=1S/C7H13O4P/c1-6(2)7-3-9-12(8,10-4-7)11-5-7/h6H,3-5H2,1-2H3

InChIKey

CIEZMYRJRCLYNF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 11
Patents: 192.05515 Da
Monoisotopic Mass: 0.5
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]+	193.062426	140.6
[M+Na]+	215.044368	146.4
[M-H]-	191.047874	138.6
[M+NH4]+	210.088973	164.6
[M+K]+	231.018308	149.7
[M+H-H2O]+	175.052410	133.9
[M+HCOO]-	237.053351	155.1
[M+CH3COO]-	251.069001	185.8
[M+Na-2H]-	213.029816	152.6
[M]+	192.05460142	146.6
[M]-	192.05569858	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe