CID 3072099

Brn 4881173

Structural Information

Molecular Formula
C17H11N3O2S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN4C(=CSC4=N3)C5=CC=CC=C5
InChI
InChI=1S/C17H11N3O2S/c1-2-4-11(5-3-1)13-9-23-17-18-16(19-20(13)17)12-6-7-14-15(8-12)22-10-21-14/h1-9H,10H2
InChIKey
CWLATZDYBFRATH-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.0572 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.06448 167.7
[M+Na]+ 344.04642 181.4
[M-H]- 320.04992 179.4
[M+NH4]+ 339.09102 184.0
[M+K]+ 360.02036 179.0
[M+H-H2O]+ 304.05446 162.4
[M+HCOO]- 366.05540 185.3
[M+CH3COO]- 380.07105 181.5
[M+Na-2H]- 342.03187 168.5
[M]+ 321.05665 175.3
[M]- 321.05775 175.3
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.