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 141.1
[M+Na]+ 231.09916 147.2
[M-H]- 207.10266 143.1
[M+NH4]+ 226.14376 158.8
[M+K]+ 247.07310 147.1
[M+H-H2O]+ 191.10720 139.3
[M+HCOO]- 253.10814 159.3
[M+CH3COO]- 267.12379 179.9
[M+Na-2H]- 229.08461 144.0
[M]+ 208.10939 135.7
[M]- 208.11049 135.7
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