CID 7063902

874623-34-4

Structural Information

Molecular Formula

C₉H₉N₃O₃S

SMILES

CCOC(=O)C1=C(C2=C(S1)N=NNC2=O)C

InChI

InChI=1S/C9H9N3O3S/c1-3-15-9(14)6-4(2)5-7(13)10-12-11-8(5)16-6/h3H2,1-2H3,(H,10,11,13)

InChIKey

HSBFDKNBQHHPJB-UHFFFAOYSA-N

Compound name

ethyl 5-methyl-4-oxo-3H-thieno[2,3-d]triazine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.03647 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	240.043746	148.4
[M+Na]+	262.025688	161.0
[M-H]-	238.029194	149.3
[M+NH4]+	257.070293	165.5
[M+K]+	277.999628	157.1
[M+H-H2O]+	222.033730	142.0
[M+HCOO]-	284.034671	164.6
[M+CH3COO]-	298.050321	186.2
[M+Na-2H]-	260.011136	151.2
[M]+	239.03592142	154.7
[M]-	239.03701858	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.