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 147.8
[M+Na]+ 233.11482 152.2
[M-H]- 209.11832 154.1
[M+NH4]+ 228.15942 166.6
[M+K]+ 249.08876 151.7
[M+H-H2O]+ 193.12286 142.1
[M+HCOO]- 255.12380 165.4
[M+CH3COO]- 269.13945 185.4
[M+Na-2H]- 231.10027 147.9
[M]+ 210.12505 143.4
[M]- 210.12615 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.