CID 3087966

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

Structural Information

Molecular Formula
C17H10N4O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN4C(=NC(=O)N(C4=O)C5=CC=CC=C5)S3
InChI
InChI=1S/C17H10N4O4S/c22-15-18-16-21(17(23)20(15)11-4-2-1-3-5-11)19-14(26-16)10-6-7-12-13(8-10)25-9-24-12/h1-8H,9H2
InChIKey
UCFHCVOUKBQAMS-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-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

366.04227 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.04955 180.0
[M+Na]+ 389.03149 195.0
[M-H]- 365.03499 190.5
[M+NH4]+ 384.07609 191.0
[M+K]+ 405.00543 191.3
[M+H-H2O]+ 349.03953 172.5
[M+HCOO]- 411.04047 195.5
[M+CH3COO]- 425.05612 192.5
[M+Na-2H]- 387.01694 182.3
[M]+ 366.04172 188.6
[M]- 366.04282 188.6
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.