CID 3048391

Brn 1790505

Structural Information

Molecular Formula

C₁₀H₁₆O₅

SMILES

CC(=O)OCC(COCC=C)OC(=O)C

InChI

InChI=1S/C10H16O5/c1-4-5-13-6-10(15-9(3)12)7-14-8(2)11/h4,10H,1,5-7H2,2-3H3

InChIKey

YOHMQBXKTUQPDM-UHFFFAOYSA-N

Compound name

(2-acetyloxy-3-prop-2-enoxypropyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 510
Patents: 216.09978 Da
Monoisotopic Mass: 0.6
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]+	217.107056	147.6
[M+Na]+	239.088998	153.4
[M-H]-	215.092504	147.5
[M+NH4]+	234.133603	166.1
[M+K]+	255.062938	154.2
[M+H-H2O]+	199.097040	142.2
[M+HCOO]-	261.097981	169.0
[M+CH3COO]-	275.113631	187.7
[M+Na-2H]-	237.074446	149.1
[M]+	216.09923142	153.6
[M]-	216.10032858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe