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 178.6
[M+Na]+ 345.15734 187.9
[M-H]- 321.16084 186.8
[M+NH4]+ 340.20194 191.0
[M+K]+ 361.13128 184.0
[M+H-H2O]+ 305.16538 168.2
[M+HCOO]- 367.16632 196.4
[M+CH3COO]- 381.18197 189.7
[M+Na-2H]- 343.14279 181.9
[M]+ 322.16757 180.2
[M]- 322.16867 180.2
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.