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]+ 217.122316 146.6
[M+Na]+ 239.104258 153.8
[M-H]- 215.107764 150.6
[M+NH4]+ 234.148863 166.5
[M+K]+ 255.078198 149.8
[M+H-H2O]+ 199.112300 140.7
[M+HCOO]- 261.113241 166.0
[M+CH3COO]- 275.128891 189.9
[M+Na-2H]- 237.089706 150.5
[M]+ 216.11449142 144.7
[M]- 216.11558858 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.