CID 49929

Methyl(butyroxymethyl)nitrosamine

Structural Information

Molecular Formula

C₆H₁₂N₂O₃

SMILES

CCCC(=O)OCN(C)N=O

InChI

InChI=1S/C6H12N2O3/c1-3-4-6(9)11-5-8(2)7-10/h3-5H2,1-2H3

InChIKey

QYSCDYCXQPWICC-UHFFFAOYSA-N

Compound name

[methyl(nitroso)amino]methyl butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 160.0848 Da
Monoisotopic Mass: 1.0
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]+	161.09208	133.7
[M+Na]+	183.07402	141.7
[M+NH4]+	178.11862	140.2
[M+K]+	199.04796	138.0
[M-H]-	159.07752	133.3
[M+Na-2H]-	181.05947	137.0
[M]+	160.08425	134.2
[M]-	160.08535	134.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.