CID 638391

4'-o-methylirenolone

Structural Information

Molecular Formula

C₂₀H₁₄O₃

SMILES

COC1=CC=C(C=C1)C2=C3C=C(C(=O)C4=CC=CC(=C43)C=C2)O

InChI

InChI=1S/C20H14O3/c1-23-14-8-5-12(6-9-14)15-10-7-13-3-2-4-16-19(13)17(15)11-18(21)20(16)22/h2-11,21H,1H3

InChIKey

PVZKBQMWQRUUFI-UHFFFAOYSA-N

Compound name

2-hydroxy-4-(4-methoxyphenyl)phenalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 302.0943 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.10158	169.0
[M+Na]+	325.08352	178.5
[M-H]-	301.08702	176.1
[M+NH4]+	320.12812	185.7
[M+K]+	341.05746	173.0
[M+H-H2O]+	285.09156	160.5
[M+HCOO]-	347.09250	188.4
[M+CH3COO]-	361.10815	180.8
[M+Na-2H]-	323.06897	175.3
[M]+	302.09375	171.5
[M]-	302.09485	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe