CID 61334

Furaneol acetate

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

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

InChI

InChI=1S/C8H10O4/c1-4-7(10)8(5(2)11-4)12-6(3)9/h4H,1-3H3

InChIKey

VPKIUOQJQJVLRW-UHFFFAOYSA-N

Compound name

(2,5-dimethyl-4-oxofuran-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 276
Patents: 170.0579 Da
Monoisotopic Mass: 0.8
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]+	171.065176	130.7
[M+Na]+	193.047118	140.5
[M-H]-	169.050624	135.9
[M+NH4]+	188.091723	152.3
[M+K]+	209.021058	141.5
[M+H-H2O]+	153.055160	126.5
[M+HCOO]-	215.056101	154.3
[M+CH3COO]-	229.071751	178.8
[M+Na-2H]-	191.032566	134.4
[M]+	170.05735142	135.0
[M]-	170.05844858	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe