CID 135415575

2h-1,2,4-oxadiazin-3(6h)-one, 5-[(phenylmethyl)amino]-

Structural Information

Molecular Formula

C₁₀H₁₁N₃O₂

SMILES

C1C(=NCC2=CC=CC=C2)NC(=O)NO1

InChI

InChI=1S/C10H11N3O2/c14-10-12-9(7-15-13-10)11-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12,13,14)

InChIKey

KTBPQLSBIRAOQS-UHFFFAOYSA-N

Compound name

5-benzylimino-1,2,4-oxadiazinan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 205.08513 Da
Monoisotopic Mass: 0.8
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]+	206.09241	144.7
[M+Na]+	228.07435	150.3
[M-H]-	204.07785	147.3
[M+NH4]+	223.11895	158.1
[M+K]+	244.04829	147.4
[M+H-H2O]+	188.08239	135.9
[M+HCOO]-	250.08333	162.9
[M+CH3COO]-	264.09898	181.8
[M+Na-2H]-	226.05980	151.9
[M]+	205.08458	138.9
[M]-	205.08568	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe