CID 98474

2(3h)-furanone, 5-butyldihydro-5-methyl-

Structural Information

Molecular Formula
C9H16O2
SMILES
CCCCC1(CCC(=O)O1)C
InChI
InChI=1S/C9H16O2/c1-3-4-6-9(2)7-5-8(10)11-9/h3-7H2,1-2H3
InChIKey
ACJKPCSUVDMEPW-UHFFFAOYSA-N
Compound name
5-butyl-5-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

156.11504 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 132.7
[M+Na]+ 179.10426 140.2
[M-H]- 155.10776 136.8
[M+NH4]+ 174.14886 156.4
[M+K]+ 195.07820 140.4
[M+H-H2O]+ 139.11230 128.8
[M+HCOO]- 201.11324 154.9
[M+CH3COO]- 215.12889 175.9
[M+Na-2H]- 177.08971 138.5
[M]+ 156.11449 133.9
[M]- 156.11559 133.9
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

No patent data available for this compound.