CID 109176

Einecs 268-814-0

Structural Information

Molecular Formula

C₇H₁₅Cl₂NO₂

SMILES

CN(CC(CCl)O)CC(CCl)O

InChI

InChI=1S/C7H15Cl2NO2/c1-10(4-6(11)2-8)5-7(12)3-9/h6-7,11-12H,2-5H2,1H3

InChIKey

QRSIATZYIUKISS-UHFFFAOYSA-N

Compound name

1-chloro-3-[(3-chloro-2-hydroxypropyl)-methylamino]propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 215.04799 Da
Monoisotopic Mass: 0.2
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]+	216.05527	144.8
[M+Na]+	238.03721	150.7
[M-H]-	214.04071	143.0
[M+NH4]+	233.08181	163.6
[M+K]+	254.01115	147.6
[M+H-H2O]+	198.04525	141.9
[M+HCOO]-	260.04619	156.0
[M+CH3COO]-	274.06184	187.4
[M+Na-2H]-	236.02266	146.2
[M]+	215.04744	147.5
[M]-	215.04854	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe