CID 10266090

5-iodo-6-methoxyindan-1-one

Structural Information

Molecular Formula

C₁₀H₉IO₂

SMILES

COC1=C(C=C2CCC(=O)C2=C1)I

InChI

InChI=1S/C10H9IO2/c1-13-10-5-7-6(4-8(10)11)2-3-9(7)12/h4-5H,2-3H2,1H3

InChIKey

XALFXRGSYICRGF-UHFFFAOYSA-N

Compound name

5-iodo-6-methoxy-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 287.96472 Da
Monoisotopic Mass: 2.3
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]+	288.971996	140.4
[M+Na]+	310.953938	143.3
[M-H]-	286.957444	138.5
[M+NH4]+	305.998543	158.7
[M+K]+	326.927878	146.7
[M+H-H2O]+	270.961980	132.0
[M+HCOO]-	332.962921	159.2
[M+CH3COO]-	346.978571	190.0
[M+Na-2H]-	308.939386	133.8
[M]+	287.96417142	139.6
[M]-	287.96526858	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe