CID 128952

N-nitrosomethyl(3-oxobutyl)amine

Structural Information

Molecular Formula

C₅H₁₀N₂O₂

SMILES

CC(=O)CCNCN=O

InChI

InChI=1S/C5H10N2O2/c1-5(8)2-3-6-4-7-9/h6H,2-4H2,1H3

InChIKey

JQITYOMGMPUHKZ-UHFFFAOYSA-N

Compound name

4-(nitrosomethylamino)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 130.07423 Da
Monoisotopic Mass: -1.1
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]+	131.081506	125.0
[M+Na]+	153.063448	131.6
[M-H]-	129.066954	126.8
[M+NH4]+	148.108053	147.0
[M+K]+	169.037388	132.6
[M+H-H2O]+	113.071490	119.4
[M+HCOO]-	175.072431	152.5
[M+CH3COO]-	189.088081	179.4
[M+Na-2H]-	151.048896	132.3
[M]+	130.07368142	127.0
[M]-	130.07477858	127.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.