CID 21789892

Brn 4420914

Structural Information

Molecular Formula
C12H18O3
SMILES
CC(=O)[C@H]1CC(=O)O[C@@H]1C2CCCCC2
InChI
InChI=1S/C12H18O3/c1-8(13)10-7-11(14)15-12(10)9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3/t10-,12-/m1/s1
InChIKey
SZWFUHVNQGJHSI-ZYHUDNBSSA-N
Compound name
(4S,5R)-4-acetyl-5-cyclohexyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.1256 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.13288 148.5
[M+Na]+ 233.11482 157.7
[M+NH4]+ 228.15942 156.4
[M+K]+ 249.08876 154.6
[M-H]- 209.11832 152.0
[M+Na-2H]- 231.10027 151.4
[M]+ 210.12505 150.5
[M]- 210.12615 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.