CID 700965

301173-57-9

Structural Information

Molecular Formula
C12H12N4O2S2
SMILES
CCOC(=O)CC1=NN2C(=NN=C2SC1)C3=CC=CS3
InChI
InChI=1S/C12H12N4O2S2/c1-2-18-10(17)6-8-7-20-12-14-13-11(16(12)15-8)9-4-3-5-19-9/h3-5H,2,6-7H2,1H3
InChIKey
GMCWXHUWHFUMQH-UHFFFAOYSA-N
Compound name
ethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

308.04016 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04744 165.1
[M+Na]+ 331.02938 177.3
[M-H]- 307.03288 169.2
[M+NH4]+ 326.07398 180.9
[M+K]+ 347.00332 173.1
[M+H-H2O]+ 291.03742 158.8
[M+HCOO]- 353.03836 176.5
[M+CH3COO]- 367.05401 176.9
[M+Na-2H]- 329.01483 164.2
[M]+ 308.03961 172.2
[M]- 308.04071 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.