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

literature stripe

Patent stripe

patents stripe