CID 378736

Nsc661836

Structural Information

Molecular Formula
C16H19N3O4S
SMILES
CCC1C(=O)N2C(=NC(=N2)C3=CC(=C(C(=C3)OC)OCC)OC)S1
InChI
InChI=1S/C16H19N3O4S/c1-5-12-15(20)19-16(24-12)17-14(18-19)9-7-10(21-3)13(23-6-2)11(8-9)22-4/h7-8,12H,5-6H2,1-4H3
InChIKey
HSEMDYYMCJJVGV-UHFFFAOYSA-N
Compound name
2-(4-ethoxy-3,5-dimethoxyphenyl)-5-ethyl-[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

349.10962 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11690 180.7
[M+Na]+ 372.09884 192.1
[M-H]- 348.10234 186.2
[M+NH4]+ 367.14344 196.2
[M+K]+ 388.07278 188.8
[M+H-H2O]+ 332.10688 173.8
[M+HCOO]- 394.10782 196.6
[M+CH3COO]- 408.12347 212.1
[M+Na-2H]- 370.08429 177.7
[M]+ 349.10907 191.0
[M]- 349.11017 191.0
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.