CID 328789

2(5h)-furanone, 5-hydroxy-3,4-dimethyl-5-pentyl-

Structural Information

Molecular Formula
C11H18O3
SMILES
CCCCCC1(C(=C(C(=O)O1)C)C)O
InChI
InChI=1S/C11H18O3/c1-4-5-6-7-11(13)9(3)8(2)10(12)14-11/h13H,4-7H2,1-3H3
InChIKey
VJZWZDQDXPADSE-UHFFFAOYSA-N
Compound name
5-hydroxy-3,4-dimethyl-5-pentylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

15
Patents

198.1256 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.13288 141.7
[M+Na]+ 221.11482 150.7
[M-H]- 197.11832 145.1
[M+NH4]+ 216.15942 163.6
[M+K]+ 237.08876 149.7
[M+H-H2O]+ 181.12286 138.2
[M+HCOO]- 243.12380 163.3
[M+CH3COO]- 257.13945 183.4
[M+Na-2H]- 219.10027 145.8
[M]+ 198.12505 145.5
[M]- 198.12615 145.5
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.