CID 25809

N-nitrosodiethanolamine diacetate

Structural Information

Molecular Formula

C₈H₁₄N₂O₅

SMILES

CC(=O)OCCN(CCOC(=O)C)N=O

InChI

InChI=1S/C8H14N2O5/c1-7(11)14-5-3-10(9-13)4-6-15-8(2)12/h3-6H2,1-2H3

InChIKey

KBGJEXGMSFHMPC-UHFFFAOYSA-N

Compound name

2-[2-acetyloxyethyl(nitroso)amino]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 218.09027 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]+	219.09755	145.5
[M+Na]+	241.07949	151.0
[M-H]-	217.08299	148.3
[M+NH4]+	236.12409	164.4
[M+K]+	257.05343	154.1
[M+H-H2O]+	201.08753	138.8
[M+HCOO]-	263.08847	172.5
[M+CH3COO]-	277.10412	196.9
[M+Na-2H]-	239.06494	149.5
[M]+	218.08972	152.8
[M]-	218.09082	152.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.