CID 3040666

52801-93-1

Structural Information

Molecular Formula

C₅H₁₁Cl₂N

SMILES

CC(CNCCCl)Cl

InChI

InChI=1S/C5H11Cl2N/c1-5(7)4-8-3-2-6/h5,8H,2-4H2,1H3

InChIKey

YSJCPBULFZDLKJ-UHFFFAOYSA-N

Compound name

2-chloro-N-(2-chloroethyl)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 166
Patents: 155.02686 Da
Monoisotopic Mass: 1.4
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]+	156.03414	130.9
[M+Na]+	178.01608	138.5
[M-H]-	154.01958	130.4
[M+NH4]+	173.06068	152.9
[M+K]+	193.99002	135.0
[M+H-H2O]+	138.02412	128.1
[M+HCOO]-	200.02506	145.3
[M+CH3COO]-	214.04071	178.6
[M+Na-2H]-	176.00153	136.1
[M]+	155.02631	132.8
[M]-	155.02741	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe