CID 13241800

88558-41-2

Structural Information

Molecular Formula

C₁₂H₁₂INO₃

SMILES

C1=CC=C(C=C1)NC(=O)OCCOCC#CI

InChI

InChI=1S/C12H12INO3/c13-7-4-8-16-9-10-17-12(15)14-11-5-2-1-3-6-11/h1-3,5-6H,8-10H2,(H,14,15)

InChIKey

IQHXIOPNLHFUHG-UHFFFAOYSA-N

Compound name

2-(3-iodoprop-2-ynoxy)ethyl N-phenylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 172
Patents: 344.98618 Da
Monoisotopic Mass: 2.7
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]+	345.99346	166.3
[M+Na]+	367.97540	169.5
[M+NH4]+	363.02000	165.8
[M+K]+	383.94934	163.3
[M-H]-	343.97890	154.5
[M+Na-2H]-	365.96085	157.2
[M]+	344.98563	161.5
[M]-	344.98673	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe