CID 118359

Einecs 251-290-2

Structural Information

Molecular Formula

C₁₆H₂₃ClN₃O

SMILES

CC[N+]1=C(N(C2=C1C=CC(=C2)Cl)CCN3CCOCC3)C

InChI

InChI=1S/C16H23ClN3O/c1-3-19-13(2)20(7-6-18-8-10-21-11-9-18)16-12-14(17)4-5-15(16)19/h4-5,12H,3,6-11H2,1-2H3/q+1

InChIKey

LTYQJEGCSDMKAG-UHFFFAOYSA-N

Compound name

4-[2-(6-chloro-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)ethyl]morpholine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 308.15295 Da
Monoisotopic Mass: 2.5
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]+	309.160226	175.4
[M+Na]+	331.142168	184.3
[M-H]-	307.145674	179.3
[M+NH4]+	326.186773	188.5
[M+K]+	347.116108	173.9
[M+H-H2O]+	291.150210	168.6
[M+HCOO]-	353.151151	186.7
[M+CH3COO]-	367.166801	198.1
[M+Na-2H]-	329.127616	179.6
[M]+	308.15240142	177.4
[M]-	308.15349858	177.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.