CID 12303261

Cinnamolide

Structural Information

Molecular Formula
C15H22O2
SMILES
C[C@]12CCCC([C@@H]1CC=C3[C@@H]2COC3=O)(C)C
InChI
InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12-,15+/m0/s1
InChIKey
UMUMRNRVJNFLPT-SLEUVZQESA-N
Compound name
(5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

181
Patents

234.16199 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 153.3
[M+Na]+ 257.15121 161.0
[M-H]- 233.15471 158.8
[M+NH4]+ 252.19581 178.0
[M+K]+ 273.12515 158.5
[M+H-H2O]+ 217.15925 148.5
[M+HCOO]- 279.16019 168.5
[M+CH3COO]- 293.17584 165.7
[M+Na-2H]- 255.13666 157.8
[M]+ 234.16144 150.8
[M]- 234.16254 150.8
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

patents stripe