CID 205811

Dibutyl propargyl phosphate

Structural Information

Molecular Formula

C₁₁H₂₁O₄P

SMILES

CCCCOP(=O)(OCCCC)OCC#C

InChI

InChI=1S/C11H21O4P/c1-4-7-10-14-16(12,13-9-6-3)15-11-8-5-2/h3H,4-5,7-11H2,1-2H3

InChIKey

SBVUHOGAKJAIPK-UHFFFAOYSA-N

Compound name

dibutyl prop-2-ynyl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 248.11775 Da
Monoisotopic Mass: 2.1
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]+	249.12503	150.6
[M+Na]+	271.10697	158.5
[M-H]-	247.11047	148.9
[M+NH4]+	266.15157	166.9
[M+K]+	287.08091	157.6
[M+H-H2O]+	231.11501	137.7
[M+HCOO]-	293.11595	172.0
[M+CH3COO]-	307.13160	201.7
[M+Na-2H]-	269.09242	153.0
[M]+	248.11720	153.7
[M]-	248.11830	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe