CID 39589

Diethylmethylnitrosourea

Structural Information

Molecular Formula

C₆H₁₃N₃O₂

SMILES

CCN(CC)C(=O)N(C)N=O

InChI

InChI=1S/C6H13N3O2/c1-4-9(5-2)6(10)8(3)7-11/h4-5H2,1-3H3

InChIKey

IQUAIARLKRYQOY-UHFFFAOYSA-N

Compound name

1,1-diethyl-3-methyl-3-nitrosourea

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 2
Patents: 159.10077 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]+	160.10805	134.4
[M+Na]+	182.08999	140.2
[M-H]-	158.09349	139.1
[M+NH4]+	177.13459	156.3
[M+K]+	198.06393	143.8
[M+H-H2O]+	142.09803	127.8
[M+HCOO]-	204.09897	163.6
[M+CH3COO]-	218.11462	193.2
[M+Na-2H]-	180.07544	139.8
[M]+	159.10022	138.3
[M]-	159.10132	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe