CID 39587

Nitrosotriethylurea

Structural Information

Molecular Formula

C₇H₁₅N₃O₂

SMILES

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

InChI

InChI=1S/C7H15N3O2/c1-4-9(5-2)7(11)10(6-3)8-12/h4-6H2,1-3H3

InChIKey

LWOSYGXHFHQJAG-UHFFFAOYSA-N

Compound name

1,1,3-triethyl-3-nitrosourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1
Patents: 173.11642 Da
Monoisotopic Mass: 1.5
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]+	174.12370	139.1
[M+Na]+	196.10564	144.5
[M-H]-	172.10914	143.6
[M+NH4]+	191.15024	160.4
[M+K]+	212.07958	147.8
[M+H-H2O]+	156.11368	132.3
[M+HCOO]-	218.11462	167.9
[M+CH3COO]-	232.13027	196.3
[M+Na-2H]-	194.09109	144.0
[M]+	173.11587	143.4
[M]-	173.11697	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe