CID 3040668

52801-94-2

Structural Information

Molecular Formula

C₆H₁₃Cl₂N

SMILES

CCC(CNCCCl)Cl

InChI

InChI=1S/C6H13Cl2N/c1-2-6(8)5-9-4-3-7/h6,9H,2-5H2,1H3

InChIKey

XYSBBLIKZWGJBI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 169.04251 Da
Monoisotopic Mass: 1.9
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]+	170.04979	135.5
[M+Na]+	192.03173	142.7
[M-H]-	168.03523	134.9
[M+NH4]+	187.07633	157.0
[M+K]+	208.00567	138.9
[M+H-H2O]+	152.03977	132.5
[M+HCOO]-	214.04071	149.7
[M+CH3COO]-	228.05636	181.6
[M+Na-2H]-	190.01718	140.2
[M]+	169.04196	137.9
[M]-	169.04306	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe