CID 135416863

Brn 0654885

Structural Information

Molecular Formula

C₉H₉N₃O₃

SMILES

C1C(=O)NC(=NCC2=CC=CO2)NC1=O

InChI

InChI=1S/C9H9N3O3/c13-7-4-8(14)12-9(11-7)10-5-6-2-1-3-15-6/h1-3H,4-5H2,(H2,10,11,12,13,14)

InChIKey

OFBHSKICXZHKRP-UHFFFAOYSA-N

Compound name

2-(furan-2-ylmethylimino)-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 207.06439 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]+	208.071666	143.1
[M+Na]+	230.053608	150.0
[M-H]-	206.057114	146.3
[M+NH4]+	225.098213	158.4
[M+K]+	246.027548	147.6
[M+H-H2O]+	190.061650	135.2
[M+HCOO]-	252.062591	162.7
[M+CH3COO]-	266.078241	181.2
[M+Na-2H]-	228.039056	147.5
[M]+	207.06384142	138.8
[M]-	207.06493858	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe