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]+ 211.132876 147.8
[M+Na]+ 233.114818 152.2
[M-H]- 209.118324 154.1
[M+NH4]+ 228.159423 166.6
[M+K]+ 249.088758 151.7
[M+H-H2O]+ 193.122860 142.1
[M+HCOO]- 255.123801 165.4
[M+CH3COO]- 269.139451 185.4
[M+Na-2H]- 231.100266 147.9
[M]+ 210.12505142 143.4
[M]- 210.12614858 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.