CID 3064834

105889-15-4

Structural Information

Molecular Formula
C12H13ClN2O2
SMILES
CC1=C(C=CC(=C1)C2(C(=NNC(=O)O2)C)C)Cl
InChI
InChI=1S/C12H13ClN2O2/c1-7-6-9(4-5-10(7)13)12(3)8(2)14-15-11(16)17-12/h4-6H,1-3H3,(H,15,16)
InChIKey
ZBUVAIHECYGQPE-UHFFFAOYSA-N
Compound name
6-(4-chloro-3-methylphenyl)-5,6-dimethyl-3H-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

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07384 153.2
[M+Na]+ 275.05578 164.0
[M-H]- 251.05928 157.2
[M+NH4]+ 270.10038 169.0
[M+K]+ 291.02972 159.9
[M+H-H2O]+ 235.06382 146.3
[M+HCOO]- 297.06476 166.3
[M+CH3COO]- 311.08041 190.8
[M+Na-2H]- 273.04123 158.5
[M]+ 252.06601 154.6
[M]- 252.06711 154.6
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.