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]+ 253.073836 153.2
[M+Na]+ 275.055778 164.0
[M-H]- 251.059284 157.2
[M+NH4]+ 270.100383 169.0
[M+K]+ 291.029718 159.9
[M+H-H2O]+ 235.063820 146.3
[M+HCOO]- 297.064761 166.3
[M+CH3COO]- 311.080411 190.8
[M+Na-2H]- 273.041226 158.5
[M]+ 252.06601142 154.6
[M]- 252.06710858 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.