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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07384 152.3
[M+Na]+ 275.05578 163.4
[M-H]- 251.05928 157.6
[M+NH4]+ 270.10038 168.8
[M+K]+ 291.02972 160.3
[M+H-H2O]+ 235.06382 145.0
[M+HCOO]- 297.06476 166.9
[M+CH3COO]- 311.08041 193.2
[M+Na-2H]- 273.04123 158.0
[M]+ 252.06601 155.4
[M]- 252.06711 155.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.