CID 3087904

5h-1,3,4-thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6h)-dione, 6-phenyl-2-(3,4,5-trimethoxyphenyl)-

Structural Information

Molecular Formula
C19H16N4O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN3C(=NC(=O)N(C3=O)C4=CC=CC=C4)S2
InChI
InChI=1S/C19H16N4O5S/c1-26-13-9-11(10-14(27-2)15(13)28-3)16-21-23-18(29-16)20-17(24)22(19(23)25)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKey
XFBKALIENATZLN-UHFFFAOYSA-N
Compound name
6-phenyl-2-(3,4,5-trimethoxyphenyl)-[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

412.08414 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09142 195.7
[M+Na]+ 435.07336 209.6
[M-H]- 411.07686 203.7
[M+NH4]+ 430.11796 204.6
[M+K]+ 451.04730 203.8
[M+H-H2O]+ 395.08140 185.6
[M+HCOO]- 457.08234 212.4
[M+CH3COO]- 471.09799 206.7
[M+Na-2H]- 433.05881 197.0
[M]+ 412.08359 207.1
[M]- 412.08469 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.