CID 3064831

105889-12-1

Structural Information

Molecular Formula
C20H22N2O2
SMILES
CC1=C(C=C(C=C1)C2(C(=NN(C(=O)O2)CC3=CC=CC=C3)C)C)C
InChI
InChI=1S/C20H22N2O2/c1-14-10-11-18(12-15(14)2)20(4)16(3)21-22(19(23)24-20)13-17-8-6-5-7-9-17/h5-12H,13H2,1-4H3
InChIKey
AVASGHFXDPIWSI-UHFFFAOYSA-N
Compound name
3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.16812 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17540 178.1
[M+Na]+ 345.15734 195.1
[M+NH4]+ 340.20194 187.2
[M+K]+ 361.13128 184.9
[M-H]- 321.16084 185.3
[M+Na-2H]- 343.14279 188.6
[M]+ 322.16757 183.0
[M]- 322.16867 183.0
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.