CID 136021010

1311316-61-6

Structural Information

Molecular Formula
C9H6N4O4S
SMILES
C1=CC=C2C(=C1)N3C(=NC(=N3)C(=O)O)NS2(=O)=O
InChI
InChI=1S/C9H6N4O4S/c14-8(15)7-10-9-12-18(16,17)6-4-2-1-3-5(6)13(9)11-7/h1-4H,(H,14,15)(H,10,11,12)
InChIKey
ZADYVBZJUGUEEO-UHFFFAOYSA-N
Compound name
5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.011 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.01828 155.0
[M+Na]+ 289.00022 166.5
[M+NH4]+ 284.04482 161.9
[M+K]+ 304.97416 160.9
[M-H]- 265.00372 152.7
[M+Na-2H]- 286.98567 158.6
[M]+ 266.01045 156.2
[M]- 266.01155 156.2
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.