CID 3079461

Brn 6015556

Structural Information

Molecular Formula
C21H20N4O5S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN3C(=NC(=O)N(C3=O)C4=CC=C(C=C4)C)S2)OC
InChI
InChI=1S/C21H20N4O5S/c1-5-30-17-15(28-3)10-13(11-16(17)29-4)18-23-25-20(31-18)22-19(26)24(21(25)27)14-8-6-12(2)7-9-14/h6-11H,5H2,1-4H3
InChIKey
QFEOIAFRDYVTEY-UHFFFAOYSA-N
Compound name
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.11545 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.12273 204.9
[M+Na]+ 463.10467 218.5
[M-H]- 439.10817 212.9
[M+NH4]+ 458.14927 212.8
[M+K]+ 479.07861 212.4
[M+H-H2O]+ 423.11271 194.6
[M+HCOO]- 485.11365 220.8
[M+CH3COO]- 499.12930 215.2
[M+Na-2H]- 461.09012 204.5
[M]+ 440.11490 217.2
[M]- 440.11600 217.2
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.