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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 125.1
[M+Na]+ 191.03147 136.0
[M-H]- 167.03497 128.8
[M+NH4]+ 186.07607 141.5
[M+K]+ 207.00541 135.8
[M+H-H2O]+ 151.03951 114.3
[M+HCOO]- 213.04045 140.1
[M+CH3COO]- 227.05610 186.4
[M+Na-2H]- 189.01692 131.0
[M]+ 168.04170 121.4
[M]- 168.04280 121.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe