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 199.9
[M+Na]+ 449.08902 213.3
[M-H]- 425.09252 207.7
[M+NH4]+ 444.13362 208.2
[M+K]+ 465.06296 207.3
[M+H-H2O]+ 409.09706 189.6
[M+HCOO]- 471.09800 216.3
[M+CH3COO]- 485.11365 210.4
[M+Na-2H]- 447.07447 200.8
[M]+ 426.09925 211.5
[M]- 426.10035 211.5
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.