CID 3092153

Schembl876686

Structural Information

Molecular Formula
C14H18O3
SMILES
CC(C)C12CCC(C=C1)(C3C2C(=O)OC3=O)C
InChI
InChI=1S/C14H18O3/c1-8(2)14-6-4-13(3,5-7-14)9-10(14)12(16)17-11(9)15/h4,6,8-10H,5,7H2,1-3H3
InChIKey
ZGACYOKNEKDSNK-UHFFFAOYSA-N
Compound name
1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

229
Patents

234.1256 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 150.4
[M+Na]+ 257.11482 157.4
[M-H]- 233.11832 151.0
[M+NH4]+ 252.15942 177.4
[M+K]+ 273.08876 155.3
[M+H-H2O]+ 217.12286 146.0
[M+HCOO]- 279.12380 161.0
[M+CH3COO]- 293.13945 162.0
[M+Na-2H]- 255.10027 158.5
[M]+ 234.12505 154.2
[M]- 234.12615 154.2
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