CID 43677

N-nitroso(2-hydroxypropyl)(2-oxopropyl)amine

Structural Information

Molecular Formula

C₆H₁₂N₂O₃

SMILES

CC(CN(CC(=O)C)N=O)O

InChI

InChI=1S/C6H12N2O3/c1-5(9)3-8(7-11)4-6(2)10/h5,9H,3-4H2,1-2H3

InChIKey

PVRJOEAYRBQPLF-UHFFFAOYSA-N

Compound name

N-(2-hydroxypropyl)-N-(2-oxopropyl)nitrous amide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 37
References: 184
Patents: 160.0848 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]+	161.09208	134.2
[M+Na]+	183.07402	141.3
[M+NH4]+	178.11862	140.2
[M+K]+	199.04796	138.7
[M-H]-	159.07752	133.0
[M+Na-2H]-	181.05947	136.5
[M]+	160.08425	134.3
[M]-	160.08535	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe