CID 378737

Nsc661837

Structural Information

Molecular Formula
C12H9N3O3S
SMILES
C1CSC2=NC(=NN2C1=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C12H9N3O3S/c16-10-3-4-19-12-13-11(14-15(10)12)7-1-2-8-9(5-7)18-6-17-8/h1-2,5H,3-4,6H2
InChIKey
ZSBTZQYVEKVPCJ-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.03647 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.04375 156.1
[M+Na]+ 298.02569 167.3
[M-H]- 274.02919 162.9
[M+NH4]+ 293.07029 172.1
[M+K]+ 313.99963 166.0
[M+H-H2O]+ 258.03373 150.2
[M+HCOO]- 320.03467 169.0
[M+CH3COO]- 334.05032 168.8
[M+Na-2H]- 296.01114 158.1
[M]+ 275.03592 159.8
[M]- 275.03702 159.8
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.