CID 6371397

1-propene-1,3-diol, diacetate

Structural Information

Molecular Formula

C₇H₁₀O₄

SMILES

CC(=O)OC/C=C/OC(=O)C

InChI

InChI=1S/C7H10O4/c1-6(8)10-4-3-5-11-7(2)9/h3-4H,5H2,1-2H3/b4-3+

InChIKey

BAKOKAVZDCFZIH-ONEGZZNKSA-N

Compound name

[(E)-3-acetyloxyprop-2-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 158.0579 Da
Monoisotopic Mass: 0.2
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]+	159.06518	131.1
[M+Na]+	181.04712	138.6
[M-H]-	157.05062	131.6
[M+NH4]+	176.09172	152.1
[M+K]+	197.02106	139.2
[M+H-H2O]+	141.05516	126.5
[M+HCOO]-	203.05610	154.3
[M+CH3COO]-	217.07175	175.1
[M+Na-2H]-	179.03257	135.4
[M]+	158.05735	135.1
[M]-	158.05845	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe