CID 136141241

1311316-98-9

Structural Information

Molecular Formula
C9H6N4O4S
SMILES
C1=CC2=C(C=C1C(=O)O)S(=O)(=O)NC3=NC=NN23
InChI
InChI=1S/C9H6N4O4S/c14-8(15)5-1-2-6-7(3-5)18(16,17)12-9-10-4-11-13(6)9/h1-4H,(H,14,15)(H,10,11,12)
InChIKey
BTMMSJMMMWRUDS-UHFFFAOYSA-N
Compound name
5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

266.011 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.01828 152.7
[M+Na]+ 289.00022 165.0
[M-H]- 265.00372 151.5
[M+NH4]+ 284.04482 169.0
[M+K]+ 304.97416 160.4
[M+H-H2O]+ 249.00826 146.7
[M+HCOO]- 311.00920 163.5
[M+CH3COO]- 325.02485 164.0
[M+Na-2H]- 286.98567 158.2
[M]+ 266.01045 155.4
[M]- 266.01155 155.4
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

patents stripe