CID 110806

1,2-propanediol, 2-acetate

Structural Information

Molecular Formula

C₅H₁₀O₃

SMILES

CC(CO)OC(=O)C

InChI

InChI=1S/C5H10O3/c1-4(3-6)8-5(2)7/h4,6H,3H2,1-2H3

InChIKey

YJNKLTDJZSXVHQ-UHFFFAOYSA-N

Compound name

1-hydroxypropan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 236
Patents: 118.062996 Da
Monoisotopic Mass: -0.1
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]+	119.07027	123.0
[M+Na]+	141.05221	130.1
[M-H]-	117.05572	122.3
[M+NH4]+	136.09682	144.9
[M+K]+	157.02615	131.0
[M+H-H2O]+	101.06026	118.9
[M+HCOO]-	163.06120	144.6
[M+CH3COO]-	177.07685	167.5
[M+Na-2H]-	139.03766	127.6
[M]+	118.06245	124.3
[M]-	118.06354	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe