CID 21134279

Jasmine ketolactone

Structural Information

Molecular Formula
C12H16O3
SMILES
C/1COC(=O)CC2CCC(=O)C2C/C=C1
InChI
InChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2/b2-1-
InChIKey
DINQMNROFIPFOH-UPHRSURJSA-N
Compound name
(6Z)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

208.10994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 144.5
[M+Na]+ 231.09916 154.3
[M+NH4]+ 226.14376 152.0
[M+K]+ 247.07310 150.4
[M-H]- 207.10266 147.1
[M+Na-2H]- 229.08461 147.3
[M]+ 208.10939 146.1
[M]- 208.11049 146.1
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

patents stripe