CID 5461756

187617-01-2

Structural Information

Molecular Formula

C₉H₁₀INO₂

SMILES

CN(C(=O)C1=CC=C(C=C1)I)OC

InChI

InChI=1S/C9H10INO2/c1-11(13-2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3

InChIKey

NVGFRBWIKFNPEG-UHFFFAOYSA-N

Compound name

4-iodo-N-methoxy-N-methylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 290.97562 Da
Monoisotopic Mass: 2.1
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]+	291.98290	149.6
[M+Na]+	313.96484	149.9
[M-H]-	289.96834	147.7
[M+NH4]+	309.00944	164.8
[M+K]+	329.93878	155.6
[M+H-H2O]+	273.97288	139.6
[M+HCOO]-	335.97382	169.7
[M+CH3COO]-	349.98947	195.2
[M+Na-2H]-	311.95029	142.5
[M]+	290.97507	149.2
[M]-	290.97617	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe