CID 3064833

105889-14-3

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O₂

SMILES

CC1=NN(C(=O)OC1(C)C2=CC=C(C=C2)Cl)C

InChI

InChI=1S/C12H13ClN2O2/c1-8-12(2,17-11(16)15(3)14-8)9-4-6-10(13)7-5-9/h4-7H,1-3H3

InChIKey

FSQCJKYJIBNTEV-UHFFFAOYSA-N

Compound name

6-(4-chlorophenyl)-3,5,6-trimethyl-1,3,4-oxadiazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.06656 Da
Monoisotopic Mass: 2.5
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]+	253.073836	152.3
[M+Na]+	275.055778	163.4
[M-H]-	251.059284	157.6
[M+NH4]+	270.100383	168.8
[M+K]+	291.029718	160.3
[M+H-H2O]+	235.063820	145.0
[M+HCOO]-	297.064761	166.9
[M+CH3COO]-	311.080411	193.2
[M+Na-2H]-	273.041226	158.0
[M]+	252.06601142	155.4
[M]-	252.06710858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.