CID 3060325

77985-08-1

Structural Information

Molecular Formula

C₆H₁₃Cl₂N

SMILES

CC(C(C)Cl)NCCCl

InChI

InChI=1S/C6H13Cl2N/c1-5(8)6(2)9-4-3-7/h5-6,9H,3-4H2,1-2H3

InChIKey

AQJPBQLXBVUKGX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 169.04251 Da
Monoisotopic Mass: 1.8
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]+	170.04979	135.5
[M+Na]+	192.03173	142.5
[M-H]-	168.03523	135.0
[M+NH4]+	187.07633	156.9
[M+K]+	208.00567	139.1
[M+H-H2O]+	152.03977	132.7
[M+HCOO]-	214.04071	148.7
[M+CH3COO]-	228.05636	182.4
[M+Na-2H]-	190.01718	139.0
[M]+	169.04196	137.3
[M]-	169.04306	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe