CID 495705

Nsc666547

Structural Information

Molecular Formula
C13H16O2
SMILES
C=CCC12CCC(=O)C=C1CCCC2=O
InChI
InChI=1S/C13H16O2/c1-2-7-13-8-6-11(14)9-10(13)4-3-5-12(13)15/h2,9H,1,3-8H2
InChIKey
HBBRHQLTEFRJFN-UHFFFAOYSA-N
Compound name
8a-prop-2-enyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

204.11504 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 144.2
[M+Na]+ 227.10426 150.9
[M-H]- 203.10776 148.0
[M+NH4]+ 222.14886 166.3
[M+K]+ 243.07820 147.5
[M+H-H2O]+ 187.11230 138.9
[M+HCOO]- 249.11324 162.5
[M+CH3COO]- 263.12889 185.6
[M+Na-2H]- 225.08971 149.4
[M]+ 204.11449 140.4
[M]- 204.11559 140.4
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

No patent data available for this compound.