CID 118384301

1425803-45-7

Structural Information

Molecular Formula

C₁₄H₁₇NO₅

SMILES

C1CCC#CC(CC1)OCC(=O)ON2C(=O)CCC2=O

InChI

InChI=1S/C14H17NO5/c16-12-8-9-13(17)15(12)20-14(18)10-19-11-6-4-2-1-3-5-7-11/h11H,1-4,6,8-10H2

InChIKey

KSXCIPWSNSHGIM-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 2-cyclooct-2-yn-1-yloxyacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 279.1107 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]+	280.117976	164.3
[M+Na]+	302.099918	167.6
[M-H]-	278.103424	166.3
[M+NH4]+	297.144523	171.4
[M+K]+	318.073858	168.1
[M+H-H2O]+	262.107960	159.8
[M+HCOO]-	324.108901	171.8
[M+CH3COO]-	338.124551	227.8
[M+Na-2H]-	300.085366	161.3
[M]+	279.11015142	163.0
[M]-	279.11124858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe