CID 23050

N-n-butyl-n-nitrosourethane

Structural Information

Molecular Formula

C₇H₁₄N₂O₃

SMILES

CCCCN(C(=O)OCC)N=O

InChI

InChI=1S/C7H14N2O3/c1-3-5-6-9(8-11)7(10)12-4-2/h3-6H2,1-2H3

InChIKey

RABAKMVAMFRJLX-UHFFFAOYSA-N

Compound name

ethyl N-butyl-N-nitrosocarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 174.10045 Da
Monoisotopic Mass: 1.4
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]+	175.10773	137.4
[M+Na]+	197.08967	143.5
[M-H]-	173.09317	140.4
[M+NH4]+	192.13427	158.4
[M+K]+	213.06361	145.9
[M+H-H2O]+	157.09771	131.1
[M+HCOO]-	219.09865	165.1
[M+CH3COO]-	233.11430	189.8
[M+Na-2H]-	195.07512	142.9
[M]+	174.09990	142.8
[M]-	174.10100	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe