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]+	161.092076	132.5
[M+Na]+	183.074018	138.9
[M-H]-	159.077524	135.6
[M+NH4]+	178.118623	154.0
[M+K]+	199.047958	141.5
[M+H-H2O]+	143.082060	126.4
[M+HCOO]-	205.083001	160.4
[M+CH3COO]-	219.098651	187.4
[M+Na-2H]-	181.059466	138.5
[M]+	160.08425142	137.5
[M]-	160.08534858	137.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.