CID 135416867

Brn 0666982

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₂

SMILES

CCC1C(=O)NC(=NCC2=CC=CC=C2)NC1=O

InChI

InChI=1S/C13H15N3O2/c1-2-10-11(17)15-13(16-12(10)18)14-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,14,15,16,17,18)

InChIKey

OJTRPYAVCJIDIN-UHFFFAOYSA-N

Compound name

2-benzylimino-5-ethyl-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 245.11642 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]+	246.123696	156.8
[M+Na]+	268.105638	163.1
[M-H]-	244.109144	159.0
[M+NH4]+	263.150243	170.3
[M+K]+	284.079578	158.0
[M+H-H2O]+	228.113680	148.1
[M+HCOO]-	290.114621	175.0
[M+CH3COO]-	304.130271	192.4
[M+Na-2H]-	266.091086	160.2
[M]+	245.11587142	151.5
[M]-	245.11696858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.