CID 266914

1,4-dimethoxybutan-2-one

Structural Information

Molecular Formula
C6H12O3
SMILES
COCCC(=O)COC
InChI
InChI=1S/C6H12O3/c1-8-4-3-6(7)5-9-2/h3-5H2,1-2H3
InChIKey
WDVLUEIBBKAGNQ-UHFFFAOYSA-N
Compound name
1,4-dimethoxybutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

132.07864 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.08592 126.3
[M+Na]+ 155.06786 133.6
[M-H]- 131.07136 126.7
[M+NH4]+ 150.11246 148.4
[M+K]+ 171.04180 134.7
[M+H-H2O]+ 115.07590 121.7
[M+HCOO]- 177.07684 150.1
[M+CH3COO]- 191.09249 173.1
[M+Na-2H]- 153.05331 132.3
[M]+ 132.07809 130.7
[M]- 132.07919 130.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe