CID 5018391

Sedanolide

Structural Information

Molecular Formula
C12H18O2
SMILES
CCCCC1C2CCCC=C2C(=O)O1
InChI
InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3
InChIKey
UPJFTVFLSIQQAV-UHFFFAOYSA-N
Compound name
3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

329
Patents

194.13068 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 143.7
[M+Na]+ 217.119898 150.3
[M-H]- 193.123404 148.1
[M+NH4]+ 212.164503 164.9
[M+K]+ 233.093838 148.9
[M+H-H2O]+ 177.127940 138.6
[M+HCOO]- 239.128881 163.2
[M+CH3COO]- 253.144531 184.3
[M+Na-2H]- 215.105346 147.6
[M]+ 194.13013142 143.4
[M]- 194.13122858 143.4
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.