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

literature stripe

Patent stripe

patents stripe