CID 371541

Diethyl 1-hexynyl phosphate

Structural Information

Molecular Formula

C₁₀H₁₉O₄P

SMILES

CCCCC#COP(=O)(OCC)OCC

InChI

InChI=1S/C10H19O4P/c1-4-7-8-9-10-14-15(11,12-5-2)13-6-3/h4-8H2,1-3H3

InChIKey

SRHMQOZWLWWSEC-UHFFFAOYSA-N

Compound name

diethyl hex-1-ynyl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 234.1021 Da
Monoisotopic Mass: 2.9
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]+	235.10938	147.1
[M+Na]+	257.09132	155.5
[M-H]-	233.09482	145.6
[M+NH4]+	252.13592	164.1
[M+K]+	273.06526	154.9
[M+H-H2O]+	217.09936	134.4
[M+HCOO]-	279.10030	168.8
[M+CH3COO]-	293.11595	197.8
[M+Na-2H]-	255.07677	149.9
[M]+	234.10155	149.7
[M]-	234.10265	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe