CID 162446

Deisopropylngaione

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(=O)C[C@]1(CC[C@H](O1)C2=COC=C2)C
InChI
InChI=1S/C12H16O3/c1-9(13)7-12(2)5-3-11(15-12)10-4-6-14-8-10/h4,6,8,11H,3,5,7H2,1-2H3/t11-,12+/m0/s1
InChIKey
YKWSUSNJLLZKDK-NWDGAFQWSA-N
Compound name
1-[(2R,5S)-5-(furan-3-yl)-2-methyloxolan-2-yl]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

208.10994 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 145.3
[M+Na]+ 231.09916 155.3
[M+NH4]+ 226.14376 154.7
[M+K]+ 247.07310 152.7
[M-H]- 207.10266 149.9
[M+Na-2H]- 229.08461 150.7
[M]+ 208.10939 148.1
[M]- 208.11049 148.1
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

No patent data available for this compound.