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: 235
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]+	161.092076	133.4
[M+Na]+	183.074018	139.1
[M-H]-	159.077524	135.2
[M+NH4]+	178.118623	154.0
[M+K]+	199.047958	141.3
[M+H-H2O]+	143.082060	127.6
[M+HCOO]-	205.083001	158.8
[M+CH3COO]-	219.098651	186.3
[M+Na-2H]-	181.059466	137.6
[M]+	160.08425142	135.9
[M]-	160.08534858	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe