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: 174
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	168.1
[M+Na]+	367.97540	169.4
[M-H]-	343.97890	163.1
[M+NH4]+	363.02000	178.6
[M+K]+	383.94934	171.0
[M+H-H2O]+	327.98344	152.0
[M+HCOO]-	389.98438	181.6
[M+CH3COO]-	404.00003	204.7
[M+Na-2H]-	365.96085	160.5
[M]+	344.98563	162.3
[M]-	344.98673	162.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe