CID 126359

1020-94-6

Structural Information

Molecular Formula

C₉H₁₈Cl₂N₂

SMILES

C1C[N+]2(CC[N+]1(C2)CCCl)CCCl

InChI

InChI=1S/C9H18Cl2N2/c10-1-3-12-5-7-13(9-12,4-2-11)8-6-12/h1-9H2/q+2

InChIKey

MOWWNCUQNURBRK-UHFFFAOYSA-N

Compound name

1,4-bis(2-chloroethyl)-1,4-diazoniabicyclo[2.2.1]heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 224.0847 Da
Monoisotopic Mass: 1.2
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]+	225.09198	146.3
[M+Na]+	247.07392	153.9
[M-H]-	223.07742	145.1
[M+NH4]+	242.11852	170.7
[M+K]+	263.04786	139.0
[M+H-H2O]+	207.08196	146.3
[M+HCOO]-	269.08290	154.1
[M+CH3COO]-	283.09855	174.0
[M+Na-2H]-	245.05937	155.0
[M]+	224.08415	144.1
[M]-	224.08525	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe