CID 536457

4-butoxy-3-methyl-2-butanone

Structural Information

Molecular Formula
C9H18O2
SMILES
CCCCOCC(C)C(=O)C
InChI
InChI=1S/C9H18O2/c1-4-5-6-11-7-8(2)9(3)10/h8H,4-7H2,1-3H3
InChIKey
KERIVTBNWBOOKS-UHFFFAOYSA-N
Compound name
4-butoxy-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.13068 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.137956 137.8
[M+Na]+ 181.119898 143.7
[M-H]- 157.123404 137.8
[M+NH4]+ 176.164503 158.8
[M+K]+ 197.093838 144.0
[M+H-H2O]+ 141.127940 132.9
[M+HCOO]- 203.128881 159.4
[M+CH3COO]- 217.144531 181.0
[M+Na-2H]- 179.105346 140.8
[M]+ 158.13013142 141.2
[M]- 158.13122858 141.2
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

No patent data available for this compound.