CID 29718

3-butyl-5-methyloxolan-2-one

Structural Information

Molecular Formula
C9H16O2
SMILES
CCCCC1CC(OC1=O)C
InChI
InChI=1S/C9H16O2/c1-3-4-5-8-6-7(2)11-9(8)10/h7-8H,3-6H2,1-2H3
InChIKey
SLHHEERUKABFQC-UHFFFAOYSA-N
Compound name
3-butyl-5-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

156.11504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 133.8
[M+Na]+ 179.10426 141.3
[M-H]- 155.10776 137.9
[M+NH4]+ 174.14886 155.8
[M+K]+ 195.07820 141.3
[M+H-H2O]+ 139.11230 129.3
[M+HCOO]- 201.11324 155.9
[M+CH3COO]- 215.12889 177.5
[M+Na-2H]- 177.08971 137.6
[M]+ 156.11449 135.1
[M]- 156.11559 135.1
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.