CID 3067290

Isoquadrone

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1(CC23C4CCC1C2CC(=O)C3(OC4=O)C)C
InChI
InChI=1S/C15H20O3/c1-13(2)7-15-9-5-4-8(13)10(15)6-11(16)14(15,3)18-12(9)17/h8-10H,4-7H2,1-3H3
InChIKey
SEETYEZEEVLMJA-UHFFFAOYSA-N
Compound name
5,12,12-trimethyl-6-oxatetracyclo[6.5.0.01,5.02,11]tridecane-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.14125 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 154.2
[M+Na]+ 271.13047 161.9
[M+NH4]+ 266.17507 167.6
[M+K]+ 287.10441 156.8
[M-H]- 247.13397 156.0
[M+Na-2H]- 269.11592 156.4
[M]+ 248.14070 156.1
[M]- 248.14180 156.1
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.