CID 1501888

18664-32-9

Structural Information

Molecular Formula

C₅H₁₀O₃

SMILES

COCC(=O)COC

InChI

InChI=1S/C5H10O3/c1-7-3-5(6)4-8-2/h3-4H2,1-2H3

InChIKey

SZVHDRLVQJXQBT-UHFFFAOYSA-N

Compound name

1,3-dimethoxypropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 432
Patents: 118.062996 Da
Monoisotopic Mass: -0.3
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]+	119.070272	121.6
[M+Na]+	141.052214	129.3
[M-H]-	117.055720	122.2
[M+NH4]+	136.096819	144.2
[M+K]+	157.026154	130.7
[M+H-H2O]+	101.060256	117.2
[M+HCOO]-	163.061197	145.7
[M+CH3COO]-	177.076847	170.0
[M+Na-2H]-	139.037662	128.1
[M]+	118.06244742	125.6
[M]-	118.06354458	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe