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]+ 233.128466 151.1
[M+Na]+ 255.110408 161.3
[M-H]- 231.113914 156.6
[M+NH4]+ 250.155013 167.7
[M+K]+ 271.084348 159.6
[M+H-H2O]+ 215.118450 143.3
[M+HCOO]- 277.119391 170.1
[M+CH3COO]- 291.135041 192.5
[M+Na-2H]- 253.095856 156.9
[M]+ 232.12064142 152.8
[M]- 232.12173858 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.