CID 3856046

5-iodo-2-methylbenzofuran

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(O1)C=CC(=C2)I

InChI

InChI=1S/C9H7IO/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5H,1H3

InChIKey

RUKAGZXVAJDQAD-UHFFFAOYSA-N

Compound name

5-iodo-2-methyl-1-benzofuran

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 40
Patents: 257.95416 Da
Monoisotopic Mass: 3.4
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]+	258.961436	132.9
[M+Na]+	280.943378	137.3
[M-H]-	256.946884	132.0
[M+NH4]+	275.987983	151.2
[M+K]+	296.917318	141.5
[M+H-H2O]+	240.951420	124.7
[M+HCOO]-	302.952361	153.5
[M+CH3COO]-	316.968011	144.6
[M+Na-2H]-	278.928826	129.9
[M]+	257.95361142	133.9
[M]-	257.95470858	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe