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 145.4
[M+Na]+ 231.09916 152.6
[M-H]- 207.10266 153.4
[M+NH4]+ 226.14376 166.9
[M+K]+ 247.07310 153.4
[M+H-H2O]+ 191.10720 141.4
[M+HCOO]- 253.10814 167.1
[M+CH3COO]- 267.12379 183.9
[M+Na-2H]- 229.08461 149.0
[M]+ 208.10939 147.4
[M]- 208.11049 147.4
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.