CID 13455774

147030-50-0

Structural Information

Molecular Formula

C₁₉H₁₇IO₃

SMILES

CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C=C3)O)I

InChI

InChI=1S/C19H17IO3/c1-2-3-7-17-18(13-6-4-5-8-16(13)23-17)19(22)12-9-10-15(21)14(20)11-12/h4-6,8-11,21H,2-3,7H2,1H3

InChIKey

SPJWRQCARFHMEB-UHFFFAOYSA-N

Compound name

(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 420.02225 Da
Monoisotopic Mass: 5.8
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]+	421.02953	182.9
[M+Na]+	443.01147	185.1
[M-H]-	419.01497	183.1
[M+NH4]+	438.05607	193.8
[M+K]+	458.98541	186.9
[M+H-H2O]+	403.01951	172.2
[M+HCOO]-	465.02045	199.3
[M+CH3COO]-	479.03610	212.5
[M+Na-2H]-	440.99692	173.6
[M]+	420.02170	184.9
[M]-	420.02280	184.9

Literature stripe

literature stripe

Patent stripe

patents stripe