CID 3087905

116758-71-5

Structural Information

Molecular Formula
C20H18N4O5S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN3C(=NC(=O)N(C3=O)C4=CC=CC=C4)S2)OC
InChI
InChI=1S/C20H18N4O5S/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
UOMOPEMQIOQPEZ-UHFFFAOYSA-N
Compound name
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-phenyl-[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

426.0998 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10708 200.6
[M+Na]+ 449.08902 217.8
[M+NH4]+ 444.13362 205.9
[M+K]+ 465.06296 210.5
[M-H]- 425.09252 204.4
[M+Na-2H]- 447.07447 208.3
[M]+ 426.09925 204.7
[M]- 426.10035 204.7
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.