CID 566912

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

Structural Information

Molecular Formula
C11H18O2
SMILES
CCCCCCC1C(=O)C=C(O1)C
InChI
InChI=1S/C11H18O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h8,11H,3-7H2,1-2H3
InChIKey
AAUWBAWSKVOBFL-UHFFFAOYSA-N
Compound name
2-hexyl-5-methylfuran-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

182.13068 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.137956 141.3
[M+Na]+ 205.119898 149.0
[M-H]- 181.123404 145.4
[M+NH4]+ 200.164503 162.3
[M+K]+ 221.093838 148.3
[M+H-H2O]+ 165.127940 136.3
[M+HCOO]- 227.128881 164.2
[M+CH3COO]- 241.144531 183.2
[M+Na-2H]- 203.105346 144.9
[M]+ 182.13013142 144.8
[M]- 182.13122858 144.8
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