CID 121008403

4-iodo-1,6-dimethoxynaphthalene

Structural Information

Molecular Formula

C₁₂H₁₁IO₂

SMILES

COC1=CC2=C(C=CC(=C2C=C1)OC)I

InChI

InChI=1S/C12H11IO2/c1-14-8-3-4-9-10(7-8)11(13)5-6-12(9)15-2/h3-7H,1-2H3

InChIKey

PSFXVQGVDOJIND-UHFFFAOYSA-N

Compound name

4-iodo-1,6-dimethoxynaphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 313.98038 Da
Monoisotopic Mass: 3.8
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]+	314.98766	149.2
[M+Na]+	336.96960	151.9
[M-H]-	312.97310	147.1
[M+NH4]+	332.01420	164.8
[M+K]+	352.94354	155.3
[M+H-H2O]+	296.97764	139.5
[M+HCOO]-	358.97858	167.7
[M+CH3COO]-	372.99423	196.2
[M+Na-2H]-	334.95505	144.6
[M]+	313.97983	150.2
[M]-	313.98093	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe