CID 3064829

105889-10-9

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CC1=C(C=C(C=C1)C2(C(=NNC(=O)O2)C)C)C
InChI
InChI=1S/C13H16N2O2/c1-8-5-6-11(7-9(8)2)13(4)10(3)14-15-12(16)17-13/h5-7H,1-4H3,(H,15,16)
InChIKey
XKTAWOSXIUGPTB-UHFFFAOYSA-N
Compound name
6-(3,4-dimethylphenyl)-5,6-dimethyl-3H-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

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.128466 152.3
[M+Na]+ 255.110408 162.1
[M-H]- 231.113914 156.4
[M+NH4]+ 250.155013 168.2
[M+K]+ 271.084348 159.5
[M+H-H2O]+ 215.118450 144.8
[M+HCOO]- 277.119391 169.8
[M+CH3COO]- 291.135041 190.0
[M+Na-2H]- 253.095856 157.6
[M]+ 232.12064142 152.2
[M]- 232.12173858 152.2
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.