CID 71654297

Pent-4-yn-1-yl carbonochloridate

Structural Information

Molecular Formula

SMILES

C#CCCCOC(=O)Cl

InChI

InChI=1S/C6H7ClO2/c1-2-3-4-5-9-6(7)8/h1H,3-5H2

InChIKey

RDTJQRVLNZOHEL-UHFFFAOYSA-N

Compound name

pent-4-ynyl carbonochloridate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 146.01346 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]+	147.020736	124.2
[M+Na]+	169.002678	135.0
[M-H]-	145.006184	124.2
[M+NH4]+	164.047283	144.3
[M+K]+	184.976618	132.1
[M+H-H2O]+	129.010720	115.0
[M+HCOO]-	191.011661	138.4
[M+CH3COO]-	205.027311	181.7
[M+Na-2H]-	166.988126	129.5
[M]+	146.01291142	122.6
[M]-	146.01400858	122.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe