CID 21119622

71302-57-3

Structural Information

Molecular Formula
C14H16O2
SMILES
C=CCCC1C=CCC2C1C(=O)C=CC2=O
InChI
InChI=1S/C14H16O2/c1-2-3-5-10-6-4-7-11-12(15)8-9-13(16)14(10)11/h2,4,6,8-11,14H,1,3,5,7H2
InChIKey
XIKQWFYMEHZHRF-UHFFFAOYSA-N
Compound name
5-but-3-enyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.11504 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.12232 146.6
[M+Na]+ 239.10426 153.8
[M-H]- 215.10776 150.6
[M+NH4]+ 234.14886 166.5
[M+K]+ 255.07820 149.8
[M+H-H2O]+ 199.11230 140.7
[M+HCOO]- 261.11324 166.0
[M+CH3COO]- 275.12889 189.9
[M+Na-2H]- 237.08971 150.5
[M]+ 216.11449 144.7
[M]- 216.11559 144.7
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

No patent data available for this compound.