CID 3064828

105889-09-6

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CC1=CC=C(C=C1)C2(C(=NN(C(=O)O2)C)C)C
InChI
InChI=1S/C13H16N2O2/c1-9-5-7-11(8-6-9)13(3)10(2)14-15(4)12(16)17-13/h5-8H,1-4H3
InChIKey
WCWKZEGHXDJSNU-UHFFFAOYSA-N
Compound name
3,5,6-trimethyl-6-(4-methylphenyl)-1,3,4-oxadiazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.12119 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12847 151.1
[M+Na]+ 255.11041 161.3
[M-H]- 231.11391 156.6
[M+NH4]+ 250.15501 167.7
[M+K]+ 271.08435 159.6
[M+H-H2O]+ 215.11845 143.3
[M+HCOO]- 277.11939 170.1
[M+CH3COO]- 291.13504 192.5
[M+Na-2H]- 253.09586 156.9
[M]+ 232.12064 152.8
[M]- 232.12174 152.8
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.