CID 10909862

3,3-diethoxybutan-2-one

Structural Information

Molecular Formula
C8H16O3
SMILES
CCOC(C)(C(=O)C)OCC
InChI
InChI=1S/C8H16O3/c1-5-10-8(4,7(3)9)11-6-2/h5-6H2,1-4H3
InChIKey
PMZTXJBJUNAPSO-UHFFFAOYSA-N
Compound name
3,3-diethoxybutan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

23
Patents

160.10994 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.11722 135.1
[M+Na]+ 183.09916 142.1
[M-H]- 159.10266 135.5
[M+NH4]+ 178.14376 156.2
[M+K]+ 199.07310 143.0
[M+H-H2O]+ 143.10720 130.9
[M+HCOO]- 205.10814 156.7
[M+CH3COO]- 219.12379 179.4
[M+Na-2H]- 181.08461 140.8
[M]+ 160.10939 139.8
[M]- 160.11049 139.8
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