CID 84682471

5,5-dioxo-4h,6h,7h-5lambda6-[1,2,3]triazolo[4,3-c][1,4]thiazine-3-carboxylic acid

Structural Information

Molecular Formula
C6H7N3O4S
SMILES
C1CS(=O)(=O)CC2=C(N=NN21)C(=O)O
InChI
InChI=1S/C6H7N3O4S/c10-6(11)5-4-3-14(12,13)2-1-9(4)8-7-5/h1-3H2,(H,10,11)
InChIKey
WIAHBGOYTIWIMO-UHFFFAOYSA-N
Compound name
5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.01573 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.023006 140.0
[M+Na]+ 240.004948 150.7
[M-H]- 216.008454 140.0
[M+NH4]+ 235.049553 159.2
[M+K]+ 255.978888 148.6
[M+H-H2O]+ 200.012990 134.6
[M+HCOO]- 262.013931 153.2
[M+CH3COO]- 276.029581 178.7
[M+Na-2H]- 237.990396 144.0
[M]+ 217.01518142 142.0
[M]- 217.01627858 142.0
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.