CID 25198820

5-(6-hydroxy-6-methyloctyl)oxolan-2-one

Structural Information

Molecular Formula
C13H24O3
SMILES
CCC(C)(CCCCCC1CCC(=O)O1)O
InChI
InChI=1S/C13H24O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h11,15H,3-10H2,1-2H3
InChIKey
RUBODPIDZMQESI-UHFFFAOYSA-N
Compound name
5-(6-hydroxy-6-methyloctyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

228.17255 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.179826 156.5
[M+Na]+ 251.161768 161.2
[M-H]- 227.165274 158.3
[M+NH4]+ 246.206373 174.5
[M+K]+ 267.135708 160.1
[M+H-H2O]+ 211.169810 151.5
[M+HCOO]- 273.170751 174.3
[M+CH3COO]- 287.186401 188.2
[M+Na-2H]- 249.147216 159.1
[M]+ 228.17200142 157.9
[M]- 228.17309858 157.9
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