CID 206309

Brn 2056086

Structural Information

Molecular Formula
C13H16O4
SMILES
COC1=C(C(=C2CC(=O)CCCC2=C1)O)OC
InChI
InChI=1S/C13H16O4/c1-16-11-6-8-4-3-5-9(14)7-10(8)12(15)13(11)17-2/h6,15H,3-5,7H2,1-2H3
InChIKey
XJKVYEGXTAZKEQ-UHFFFAOYSA-N
Compound name
4-hydroxy-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

236.10486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 145.9
[M+Na]+ 259.094078 152.4
[M-H]- 235.097584 150.6
[M+NH4]+ 254.138683 163.5
[M+K]+ 275.068018 155.1
[M+H-H2O]+ 219.102120 141.7
[M+HCOO]- 281.103061 165.0
[M+CH3COO]- 295.118711 192.2
[M+Na-2H]- 257.079526 150.1
[M]+ 236.10431142 144.8
[M]- 236.10540858 144.8
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.