CID 466284

Specplus_000069

Structural Information

Molecular Formula

C₁₈H₁₅IO₅

SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC)I

InChI

InChI=1S/C18H15IO5/c1-21-11-7-16(23-3)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)12(19)6-10/h4-9H,1-3H3

InChIKey

BAHWSTKHZWGGNB-UHFFFAOYSA-N

Compound name

2-(3-iodo-4-methoxyphenyl)-5,7-dimethoxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 437.99643 Da
Monoisotopic Mass: 2.8
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]+	439.00371	183.7
[M+Na]+	460.98565	187.4
[M-H]-	436.98915	185.4
[M+NH4]+	456.03025	193.0
[M+K]+	476.95959	191.4
[M+H-H2O]+	420.99369	171.3
[M+HCOO]-	482.99463	200.8
[M+CH3COO]-	497.01028	218.3
[M+Na-2H]-	458.97110	176.8
[M]+	437.99588	188.8
[M]-	437.99698	188.8

Literature stripe

literature stripe

Patent stripe

patents stripe