CID 54678950

6-heptyl-4-hydroxy-2h-pyran-2-one

Structural Information

Molecular Formula
C12H18O3
SMILES
CCCCCCCC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C12H18O3/c1-2-3-4-5-6-7-11-8-10(13)9-12(14)15-11/h8-9,13H,2-7H2,1H3
InChIKey
DYBQTVWGTMHKLN-UHFFFAOYSA-N
Compound name
6-heptyl-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

16
Patents

210.1256 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.132876 146.3
[M+Na]+ 233.114818 154.2
[M-H]- 209.118324 149.3
[M+NH4]+ 228.159423 163.7
[M+K]+ 249.088758 152.6
[M+H-H2O]+ 193.122860 140.4
[M+HCOO]- 255.123801 168.4
[M+CH3COO]- 269.139451 185.3
[M+Na-2H]- 231.100266 152.0
[M]+ 210.12505142 150.5
[M]- 210.12614858 150.5
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