CID 161840

Diethylcarbamazine n-oxide

Structural Information

Molecular Formula

C₁₀H₂₁N₃O₂

SMILES

CCN(CC)C(=O)N1CC[N+](CC1)(C)[O-]

InChI

InChI=1S/C10H21N3O2/c1-4-11(5-2)10(14)12-6-8-13(3,15)9-7-12/h4-9H2,1-3H3

InChIKey

KAJAFGMERLXELG-UHFFFAOYSA-N

Compound name

N,N-diethyl-4-methyl-4-oxidopiperazin-4-ium-1-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 215.16338 Da
Monoisotopic Mass: -0.3
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]+	216.170656	148.2
[M+Na]+	238.152598	152.8
[M-H]-	214.156104	148.4
[M+NH4]+	233.197203	165.7
[M+K]+	254.126538	148.0
[M+H-H2O]+	198.160640	146.3
[M+HCOO]-	260.161581	165.7
[M+CH3COO]-	274.177231	182.3
[M+Na-2H]-	236.138046	153.6
[M]+	215.16283142	143.5
[M]-	215.16392858	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe