CID 15566591

1,1-diethoxy-3-methylbutan-2-one

Structural Information

Molecular Formula
C9H18O3
SMILES
CCOC(C(=O)C(C)C)OCC
InChI
InChI=1S/C9H18O3/c1-5-11-9(12-6-2)8(10)7(3)4/h7,9H,5-6H2,1-4H3
InChIKey
VAQNGLMBLFXFOT-UHFFFAOYSA-N
Compound name
1,1-diethoxy-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

174.1256 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.132876 140.8
[M+Na]+ 197.114818 146.4
[M-H]- 173.118324 140.8
[M+NH4]+ 192.159423 161.0
[M+K]+ 213.088758 147.6
[M+H-H2O]+ 157.122860 135.8
[M+HCOO]- 219.123801 161.6
[M+CH3COO]- 233.139451 183.8
[M+Na-2H]- 195.100266 142.6
[M]+ 174.12505142 145.0
[M]- 174.12614858 145.0
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