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]+ 347.12778 181.7
[M+Na]+ 369.10972 191.3
[M-H]- 345.11322 190.1
[M+NH4]+ 364.15432 197.4
[M+K]+ 385.08366 187.1
[M+H-H2O]+ 329.11776 172.3
[M+HCOO]- 391.11870 201.9
[M+CH3COO]- 405.13435 193.4
[M+Na-2H]- 367.09517 186.6
[M]+ 346.11995 188.3
[M]- 346.12105 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