CID 3060190

Brn 5350364

Structural Information

Molecular Formula
C13H13N3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN3C(=O)CSC3=N2
InChI
InChI=1S/C13H13N3O4S/c1-18-8-4-7(5-9(19-2)11(8)20-3)12-14-13-16(15-12)10(17)6-21-13/h4-5H,6H2,1-3H3
InChIKey
ADAKONVVCZKISH-UHFFFAOYSA-N
Compound name
2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.06268 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.069956 167.5
[M+Na]+ 330.051898 179.5
[M-H]- 306.055404 173.1
[M+NH4]+ 325.096503 184.4
[M+K]+ 346.025838 176.8
[M+H-H2O]+ 290.059940 160.8
[M+HCOO]- 352.060881 184.5
[M+CH3COO]- 366.076531 202.2
[M+Na-2H]- 328.037346 166.5
[M]+ 307.06213142 176.4
[M]- 307.06322858 176.4
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.