CID 431800

105971-55-9

Structural Information

Molecular Formula

C₁₁H₁₉Cl₂NO₂

SMILES

C1CC(CCC1C(=O)O)N(CCCl)CCCl

InChI

InChI=1S/C11H19Cl2NO2/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16/h9-10H,1-8H2,(H,15,16)

InChIKey

CEEAERYRFLFARQ-UHFFFAOYSA-N

Compound name

4-[bis(2-chloroethyl)amino]cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.07928 Da
Monoisotopic Mass: 0.0
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]+	268.08656	159.4
[M+Na]+	290.06850	163.9
[M-H]-	266.07200	161.1
[M+NH4]+	285.11310	176.7
[M+K]+	306.04244	159.8
[M+H-H2O]+	250.07654	155.0
[M+HCOO]-	312.07748	169.2
[M+CH3COO]-	326.09313	197.6
[M+Na-2H]-	288.05395	159.6
[M]+	267.07873	159.5
[M]-	267.07983	159.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.