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

37
Patents

132.07864 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.085916 126.3
[M+Na]+ 155.067858 133.6
[M-H]- 131.071364 126.7
[M+NH4]+ 150.112463 148.4
[M+K]+ 171.041798 134.7
[M+H-H2O]+ 115.075900 121.7
[M+HCOO]- 177.076841 150.1
[M+CH3COO]- 191.092491 173.1
[M+Na-2H]- 153.053306 132.3
[M]+ 132.07809142 130.7
[M]- 132.07918858 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