CID 11514767

Ethyl 2-(7-methyl-1,1,3-trioxo-2h-pyrazolo[4,5-e]1,2,4-thiadiazin-4-yl)acetate

Structural Information

Molecular Formula
C9H12N4O5S
SMILES
CCOC(=O)CN1C2=C(N(N=C2)C)S(=O)(=O)NC1=O
InChI
InChI=1S/C9H12N4O5S/c1-3-18-7(14)5-13-6-4-10-12(2)8(6)19(16,17)11-9(13)15/h4H,3,5H2,1-2H3,(H,11,15)
InChIKey
GKJMDEWHPWERSB-UHFFFAOYSA-N
Compound name
ethyl 2-(7-methyl-1,1,3-trioxopyrazolo[4,3-e][1,2,4]thiadiazin-4-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05283 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06011 158.4
[M+Na]+ 311.04205 169.4
[M-H]- 287.04555 157.2
[M+NH4]+ 306.08665 173.7
[M+K]+ 327.01599 166.5
[M+H-H2O]+ 271.05009 152.6
[M+HCOO]- 333.05103 169.6
[M+CH3COO]- 347.06668 194.0
[M+Na-2H]- 309.02750 159.9
[M]+ 288.05228 163.3
[M]- 288.05338 163.3
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.