CID 16280

2045-13-8

Structural Information

Molecular Formula

C₁₁H₁₃I₂NO₂

SMILES

C1=CC(=CC=C1C(=O)O)N(CCI)CCI

InChI

InChI=1S/C11H13I2NO2/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16/h1-4H,5-8H2,(H,15,16)

InChIKey

HOGVYLWCAKYXPH-UHFFFAOYSA-N

Compound name

4-[bis(2-iodoethyl)amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 444.90356 Da
Monoisotopic Mass: 3.8
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]+	445.91084	171.7
[M+Na]+	467.89278	163.0
[M-H]-	443.89628	162.8
[M+NH4]+	462.93738	178.4
[M+K]+	483.86672	172.9
[M+H-H2O]+	427.90082	158.9
[M+HCOO]-	489.90176	182.6
[M+CH3COO]-	503.91741	214.0
[M+Na-2H]-	465.87823	156.5
[M]+	444.90301	167.6
[M]-	444.90411	167.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.