CID 53741

P-iodophenyl urethane

Structural Information

Molecular Formula

C₉H₁₀INO₂

SMILES

CCOC(=O)NC1=CC=C(C=C1)I

InChI

InChI=1S/C9H10INO2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H,11,12)

InChIKey

JUQOQFNQIBKYRA-UHFFFAOYSA-N

Compound name

ethyl N-(4-iodophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 290.97562 Da
Monoisotopic Mass: 3.0
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]+	291.982896	151.5
[M+Na]+	313.964838	151.6
[M-H]-	289.968344	148.2
[M+NH4]+	309.009443	166.2
[M+K]+	329.938778	156.1
[M+H-H2O]+	273.972880	141.6
[M+HCOO]-	335.973821	171.1
[M+CH3COO]-	349.989471	191.2
[M+Na-2H]-	311.950286	144.9
[M]+	290.97507142	149.7
[M]-	290.97616858	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe