CID 5318543

Isodalbergin

Structural Information

Molecular Formula

C₁₆H₁₂O₄

SMILES

COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)O

InChI

InChI=1S/C16H12O4/c1-19-15-7-12-11(10-5-3-2-4-6-10)8-16(18)20-14(12)9-13(15)17/h2-9,17H,1H3

InChIKey

JHRWCFFXJIFILI-UHFFFAOYSA-N

Compound name

7-hydroxy-6-methoxy-4-phenylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 268.07355 Da
Monoisotopic Mass: 2.7
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]+	269.08083	156.7
[M+Na]+	291.06277	167.3
[M-H]-	267.06627	164.9
[M+NH4]+	286.10737	172.5
[M+K]+	307.03671	164.4
[M+H-H2O]+	251.07081	149.1
[M+HCOO]-	313.07175	178.7
[M+CH3COO]-	327.08740	170.2
[M+Na-2H]-	289.04822	164.4
[M]+	268.07300	160.6
[M]-	268.07410	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe