CID 19177

Dtxsid80957321

Structural Information

Molecular Formula

C₆H₁₃Cl₂N

SMILES

CC(CNCC(C)Cl)Cl

InChI

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

InChIKey

CUYRBEIHRSEKRC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
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]+	170.049786	135.5
[M+Na]+	192.031728	142.5
[M-H]-	168.035234	135.0
[M+NH4]+	187.076333	156.9
[M+K]+	208.005668	139.1
[M+H-H2O]+	152.039770	132.7
[M+HCOO]-	214.040711	148.7
[M+CH3COO]-	228.056361	182.4
[M+Na-2H]-	190.017176	139.0
[M]+	169.04196142	137.3
[M]-	169.04305858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe