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]+ 323.175396 178.6
[M+Na]+ 345.157338 187.9
[M-H]- 321.160844 186.8
[M+NH4]+ 340.201943 191.0
[M+K]+ 361.131278 184.0
[M+H-H2O]+ 305.165380 168.2
[M+HCOO]- 367.166321 196.4
[M+CH3COO]- 381.181971 189.7
[M+Na-2H]- 343.142786 181.9
[M]+ 322.16757142 180.2
[M]- 322.16866858 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.