CID 87637851

1309656-54-9

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

CC1C(=O)OC(C(=O)O1)CC#C

InChI

InChI=1S/C8H8O4/c1-3-4-6-8(10)11-5(2)7(9)12-6/h1,5-6H,4H2,2H3

InChIKey

RUCSPYCHQRRDIK-UHFFFAOYSA-N

Compound name

3-methyl-6-prop-2-ynyl-1,4-dioxane-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 168.04225 Da
Monoisotopic Mass: 0.9
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]+	169.04953	132.1
[M+Na]+	191.03147	143.4
[M+NH4]+	186.07607	135.7
[M+K]+	207.00541	136.5
[M-H]-	167.03497	126.9
[M+Na-2H]-	189.01692	132.4
[M]+	168.04170	131.3
[M]-	168.04280	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe