CID 3172

Dsp 4

Structural Information

Molecular Formula

C₁₁H₁₅BrClN

SMILES

CCN(CCCl)CC1=CC=CC=C1Br

InChI

InChI=1S/C11H15BrClN/c1-2-14(8-7-13)9-10-5-3-4-6-11(10)12/h3-6H,2,7-9H2,1H3

InChIKey

SDJLVPMBBFRBLL-UHFFFAOYSA-N

Compound name

N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 614
References: 270
Patents: 275.00763 Da
Monoisotopic Mass: 3.4
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]+	276.01491	153.5
[M+Na]+	297.99685	164.5
[M-H]-	274.00035	160.6
[M+NH4]+	293.04145	174.8
[M+K]+	313.97079	151.9
[M+H-H2O]+	258.00489	153.4
[M+HCOO]-	320.00583	171.8
[M+CH3COO]-	334.02148	200.0
[M+Na-2H]-	295.98230	159.9
[M]+	275.00708	175.3
[M]-	275.00818	175.3

Literature stripe

literature stripe

Patent stripe

patents stripe