CID 85846878

9-(3,4-dimethoxyphenyl)-2-methoxy-1h-phenalen-1-one

Structural Information

Molecular Formula
C22H18O4
SMILES
COC1=C(C=C(C=C1)C2=C3C4=C(C=CC=C4C=C(C3=O)OC)C=C2)OC
InChI
InChI=1S/C22H18O4/c1-24-17-10-8-14(11-18(17)25-2)16-9-7-13-5-4-6-15-12-19(26-3)22(23)21(16)20(13)15/h4-12H,1-3H3
InChIKey
HCRUKGWNADTRCE-UHFFFAOYSA-N
Compound name
9-(3,4-dimethoxyphenyl)-2-methoxyphenalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

346.1205 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.127776 181.7
[M+Na]+ 369.109718 191.3
[M-H]- 345.113224 190.1
[M+NH4]+ 364.154323 197.4
[M+K]+ 385.083658 187.1
[M+H-H2O]+ 329.117760 172.3
[M+HCOO]- 391.118701 201.9
[M+CH3COO]- 405.134351 193.4
[M+Na-2H]- 367.095166 186.6
[M]+ 346.11995142 188.3
[M]- 346.12104858 188.3
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

patents stripe