CID 3087903

116758-69-1

Structural Information

Molecular Formula
C20H18N4O6
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN3C(=NC(=O)N(C3=O)C4=CC=CC=C4)O2)OC
InChI
InChI=1S/C20H18N4O6/c1-4-29-16-14(27-2)10-12(11-15(16)28-3)17-22-24-19(30-17)21-18(25)23(20(24)26)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3
InChIKey
OSNUGSPTTQMATB-UHFFFAOYSA-N
Compound name
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.12262 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12990 195.9
[M+Na]+ 433.11184 208.8
[M-H]- 409.11534 204.2
[M+NH4]+ 428.15644 202.5
[M+K]+ 449.08578 205.2
[M+H-H2O]+ 393.11988 184.1
[M+HCOO]- 455.12082 215.8
[M+CH3COO]- 469.13647 206.8
[M+Na-2H]- 431.09729 199.1
[M]+ 410.12207 207.1
[M]- 410.12317 207.1
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.