CID 10887946

4,4-dimethoxybutanal

Structural Information

Molecular Formula
C6H12O3
SMILES
COC(CCC=O)OC
InChI
InChI=1S/C6H12O3/c1-8-6(9-2)4-3-5-7/h5-6H,3-4H2,1-2H3
InChIKey
GOUMRDDQOZZQDR-UHFFFAOYSA-N
Compound name
4,4-dimethoxybutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

132.07864 Da
Monoisotopic Mass

-0.1
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

literature stripe

Patent stripe

patents stripe