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]+ 237.11214 145.9
[M+Na]+ 259.09408 152.4
[M-H]- 235.09758 150.6
[M+NH4]+ 254.13868 163.5
[M+K]+ 275.06802 155.1
[M+H-H2O]+ 219.10212 141.7
[M+HCOO]- 281.10306 165.0
[M+CH3COO]- 295.11871 192.2
[M+Na-2H]- 257.07953 150.1
[M]+ 236.10431 144.8
[M]- 236.10541 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.