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]+ 308.06996 167.5
[M+Na]+ 330.05190 179.5
[M-H]- 306.05540 173.1
[M+NH4]+ 325.09650 184.4
[M+K]+ 346.02584 176.8
[M+H-H2O]+ 290.05994 160.8
[M+HCOO]- 352.06088 184.5
[M+CH3COO]- 366.07653 202.2
[M+Na-2H]- 328.03735 166.5
[M]+ 307.06213 176.4
[M]- 307.06323 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.