CID 16283

Brn 2737221

Structural Information

Molecular Formula

C₁₁H₁₃Br₂NO₂

SMILES

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

InChI

InChI=1S/C11H13Br2NO2/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

PDMWTJJWTBLAOZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 348.9313 Da
Monoisotopic Mass: 3.1
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]+	349.93858	155.9
[M+Na]+	371.92052	164.1
[M-H]-	347.92402	161.8
[M+NH4]+	366.96512	172.6
[M+K]+	387.89446	148.6
[M+H-H2O]+	331.92856	162.1
[M+HCOO]-	393.92950	171.1
[M+CH3COO]-	407.94515	212.6
[M+Na-2H]-	369.90597	160.5
[M]+	348.93075	190.1
[M]-	348.93185	190.1

Literature stripe

literature stripe

Patent stripe

patents stripe