CID 182201

(2s)-2-[(1s)-1-hydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one

Structural Information

Molecular Formula
C11H18O4
SMILES
CCCC[C@@H]([C@@H]1CC(=CC(=O)O1)OC)O
InChI
InChI=1S/C11H18O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h7,9-10,12H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKey
YFIMUDXPJZVJJO-UWVGGRQHSA-N
Compound name
(2S)-2-[(1S)-1-hydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

214.12051 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.127786 147.7
[M+Na]+ 237.109728 153.6
[M-H]- 213.113234 150.3
[M+NH4]+ 232.154333 164.6
[M+K]+ 253.083668 153.7
[M+H-H2O]+ 197.117770 142.0
[M+HCOO]- 259.118711 166.4
[M+CH3COO]- 273.134361 186.0
[M+Na-2H]- 235.095176 150.9
[M]+ 214.11996142 149.5
[M]- 214.12105858 149.5
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

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