CID 12198

Propylene glycol diacetate

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

CC(COC(=O)C)OC(=O)C

InChI

InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3

InChIKey

MLHOXUWWKVQEJB-UHFFFAOYSA-N

Compound name

2-acetyloxypropyl acetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 0
References: 10800
Patents: 160.07356 Da
Monoisotopic Mass: 0.7
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]+	161.08084	132.6
[M+Na]+	183.06278	139.5
[M-H]-	159.06628	133.1
[M+NH4]+	178.10738	153.5
[M+K]+	199.03672	141.1
[M+H-H2O]+	143.07082	127.9
[M+HCOO]-	205.07176	154.6
[M+CH3COO]-	219.08741	177.6
[M+Na-2H]-	181.04823	135.6
[M]+	160.07301	136.7
[M]-	160.07411	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe