CID 44147774

Einecs 299-685-9

Structural Information

Molecular Formula
C13H16O2
SMILES
CC1C2C3CC(C2OC1=O)C4C3C=CC4
InChI
InChI=1S/C13H16O2/c1-6-11-9-5-10(12(11)15-13(6)14)8-4-2-3-7(8)9/h2-3,6-12H,4-5H2,1H3
InChIKey
VQQRIPVLUNSCRE-UHFFFAOYSA-N
Compound name
5-methyl-3-oxatetracyclo[5.5.1.02,6.08,12]tridec-9-en-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 149.0
[M+Na]+ 227.104258 158.2
[M-H]- 203.107764 155.3
[M+NH4]+ 222.148863 177.5
[M+K]+ 243.078198 155.9
[M+H-H2O]+ 187.112300 148.1
[M+HCOO]- 249.113241 168.1
[M+CH3COO]- 263.128891 163.0
[M+Na-2H]- 225.089706 148.3
[M]+ 204.11449142 150.3
[M]- 204.11558858 150.3
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.