CID 4301651

58432-84-1

Structural Information

Molecular Formula

C₁₀H₁₀INO₂

SMILES

COC1=C(C=C(C(=C1)CC#N)I)OC

InChI

InChI=1S/C10H10INO2/c1-13-9-5-7(3-4-12)8(11)6-10(9)14-2/h5-6H,3H2,1-2H3

InChIKey

AJKWCXOMVYKAEI-UHFFFAOYSA-N

Compound name

2-(2-iodo-4,5-dimethoxyphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.97562 Da
Monoisotopic Mass: 2.2
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]+	303.98290	149.7
[M+Na]+	325.96484	154.3
[M-H]-	301.96834	147.2
[M+NH4]+	321.00944	163.3
[M+K]+	341.93878	157.2
[M+H-H2O]+	285.97288	134.7
[M+HCOO]-	347.97382	165.8
[M+CH3COO]-	361.98947	204.8
[M+Na-2H]-	323.95029	143.5
[M]+	302.97507	146.3
[M]-	302.97617	146.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.